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PEPTECH-ZINC02504855

 MMsINC code: MMs02616548
Type: Neutral
Formula: C25H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccccc1)CC(O)=O
InChI:   InChI=1/C25H23NO4/c27-24(28)15-18(14-17-8-2-1-3-9-17)26-25(29)30-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23H,14-16H2,(H,26,29)(H,27,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -5.79977  SlogP: 4.61107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136174  Sterimol/B1: 2.52529  Sterimol/B2: 3.13341  Sterimol/B3: 5.83318
  Sterimol/B4: 8.97381  Sterimol/L: 15.8285 
 
 Surface and Volume Properties
  Accessible surface: 692.179  Positive charged surface: 389.7  Negative charged surface: 293.299  Volume: 390.5
  Hydrophobic surface: 570.789  Hydrophilic surface: 121.39
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02616549
PEPTECH-ZINC02504855