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PEPTECH-ZINC02386072

 MMsINC code: MMs02616441
Type: Neutral
Formula: C27H22N2O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N1Cc2[nH]c3c(c2CC1C(O)=O)cccc
3
InChI:   InChI=1/C27H22N2O4/c30-26(31)25-13-21-20-11-5-6-12-23(20)28-24(21)14-29(25)27(32)33-15-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,22,25,28H,13-15H2,(H,30,31)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.483 g/mol  logS: -6.37708  SlogP: 5.19467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112145  Sterimol/B1: 2.92326  Sterimol/B2: 5.18241  Sterimol/B3: 5.62782
  Sterimol/B4: 6.52266  Sterimol/L: 19.064 
 
 Surface and Volume Properties
  Accessible surface: 705.719  Positive charged surface: 403.84  Negative charged surface: 285.958  Volume: 413
  Hydrophobic surface: 572.255  Hydrophilic surface: 133.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02616442
PEPTECH-ZINC02386072