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SIAL-ZINC05273907

 MMsINC code: MMs03927349
Type: Neutral
Formula: C27H29N3O7
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(
O)=O
InChI:   InChI=1/C27H29N3O7/c28-22(13-16-1-7-19(31)8-2-16)25(34)29-23(14-17-3-9-20(32)10-4-17)26(35)30-24(27(36)37)15-18-5-11-21(33)12-6-18/h1-12,22-24,31-33H,13-15,28H2,(H,29,34)(H,30,35)(H,36,37)/t22-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.543 g/mol  logS: -4.02514  SlogP: 1.21271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184777  Sterimol/B1: 3.96478  Sterimol/B2: 4.93742  Sterimol/B3: 7.43784
  Sterimol/B4: 9.71084  Sterimol/L: 17.568 
 
 Surface and Volume Properties
  Accessible surface: 802.395  Positive charged surface: 489.686  Negative charged surface: 312.709  Volume: 468
  Hydrophobic surface: 487.617  Hydrophilic surface: 314.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.