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NCID-ZINC05181466

 MMsINC code: MMs02446492
Type: Neutral
Formula: C31H34N2O7
SMILES:   O(C(=O)C(NC(=O)c1ccc(cc1)Cc1ccc(NC(OCc2ccccc2)=O)cc1)CCC(OCC
)=O)CC
InChI:   InChI=1/C31H34N2O7/c1-3-38-28(34)19-18-27(30(36)39-4-2)33-29(35)25-14-10-22(11-15-25)20-23-12-16-26(17-13-23)32-31(37)40-21-24-8-6-5-7-9-24/h5-17,27H,3-4,18-21H2,1-2H3,(H,32,37)(H,33,35)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.62 g/mol  logS: -7.24865  SlogP: 5.29727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0758405  Sterimol/B1: 2.37081  Sterimol/B2: 2.47432  Sterimol/B3: 8.33835
  Sterimol/B4: 11.8145  Sterimol/L: 26.1797 
 
 Surface and Volume Properties
  Accessible surface: 974.691  Positive charged surface: 628.166  Negative charged surface: 346.525  Volume: 531.625
  Hydrophobic surface: 762.389  Hydrophilic surface: 212.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.