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ASINEX-ZINC00056277

 MMsINC code: MMs00066422
Type: Neutral
Formula: C14H15NO3
SMILES:   O(C)c1ccc(cc1)-c1[nH]c(cc1)CCC(O)=O
InChI:   InChI=1/C14H15NO3/c1-18-12-6-2-10(3-7-12)13-8-4-11(15-13)5-9-14(16)17/h2-4,6-8,15H,5,9H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.278 g/mol  logS: -2.33937  SlogP: 2.70747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270639  Sterimol/B1: 2.13021  Sterimol/B2: 2.95265  Sterimol/B3: 2.9624
  Sterimol/B4: 5.96591  Sterimol/L: 16.9262 
 
 Surface and Volume Properties
  Accessible surface: 490.601  Positive charged surface: 313.948  Negative charged surface: 176.653  Volume: 238.5
  Hydrophobic surface: 355.555  Hydrophilic surface: 135.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00066423
ASINEX-ZINC00056277