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NCID-ZINC05492741

 MMsINC code: MMs02466172
Type: Ionized
Formula: C27H25NO7
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C([O-])C1[n+]1cc(cc(c1)
C)C(=O)C
InChI:   InChI=1/C27H25NO7/c1-17-13-21(18(2)29)15-28(14-17)25-23(30)24(35-27(32)20-11-7-4-8-12-20)22(34-25)16-33-26(31)19-9-5-3-6-10-19/h3-15,22-25H,16H2,1-2H3/t22-,23-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.497 g/mol  logS: -4.86243  SlogP: 3.35972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857036  Sterimol/B1: 2.07501  Sterimol/B2: 3.31921  Sterimol/B3: 5.48033
  Sterimol/B4: 14.3069  Sterimol/L: 18.2157 
 
 Surface and Volume Properties
  Accessible surface: 777.741  Positive charged surface: 443.29  Negative charged surface: 334.452  Volume: 449
  Hydrophobic surface: 625.088  Hydrophilic surface: 152.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02466171
NCID-ZINC05492741