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ASINEX-ZINC04498719

 MMsINC code: MMs00343636
Type: Neutral
Formula: C14H15NO3
SMILES:   O(C)c1cc2C3C(CC=C3)C(Nc2cc1)C(O)=O
InChI:   InChI=1/C14H15NO3/c1-18-8-5-6-12-11(7-8)9-3-2-4-10(9)13(15-12)14(16)17/h2-3,5-7,9-10,13,15H,4H2,1H3,(H,16,17)/t9-,10+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.278 g/mol  logS: -1.8989  SlogP: 2.2336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925503  Sterimol/B1: 3.29084  Sterimol/B2: 3.35198  Sterimol/B3: 3.96538
  Sterimol/B4: 4.69167  Sterimol/L: 13.2422 
 
 Surface and Volume Properties
  Accessible surface: 437.314  Positive charged surface: 313.325  Negative charged surface: 123.99  Volume: 230.625
  Hydrophobic surface: 313.37  Hydrophilic surface: 123.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00343637
ASINEX-ZINC04498719