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NCID-ZINC05941511

 MMsINC code: MMs02512505
Type: Neutral
Formula: C27H37N5O6
SMILES:   O1C(COC(=O)CCCCCCCCCCOc2ccccc2)C(N=[N+]=[N-])CC1N1C=C(C)C(=O
)NC1=O
InChI:   InChI=1/C27H37N5O6/c1-20-18-32(27(35)29-26(20)34)24-17-22(30-31-28)23(38-24)19-37-25(33)15-11-6-4-2-3-5-7-12-16-36-21-13-9-8-10-14-21/h8-10,13-14,18,22-24H,2-7,11-12,15-17,19H2,1H3,(H,29,34,35)/t22-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.622 g/mol  logS: -6.18033  SlogP: 5.369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.01396  Sterimol/B1: 2.13679  Sterimol/B2: 3.37225  Sterimol/B3: 4.13995
  Sterimol/B4: 11.2068  Sterimol/L: 29.8163 
 
 Surface and Volume Properties
  Accessible surface: 954.484  Positive charged surface: 622.806  Negative charged surface: 331.678  Volume: 507.5
  Hydrophobic surface: 712.319  Hydrophilic surface: 242.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.