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PUBCHEM-ZINC00385468

 MMsINC code: MMs02669733
Type: Neutral
Formula: C10H9NO3
SMILES:   o1nc(c2cc(ccc12)C)CC(O)=O
InChI:   InChI=1/C10H9NO3/c1-6-2-3-9-7(4-6)8(11-14-9)5-10(12)13/h2-4H,5H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=27.5226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -2.53562  SlogP: 1.76329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07561  Sterimol/B1: 2.17041  Sterimol/B2: 2.78775  Sterimol/B3: 3.37875
  Sterimol/B4: 6.40081  Sterimol/L: 11.2846 
 
 Surface and Volume Properties
  Accessible surface: 382.23  Positive charged surface: 209.014  Negative charged surface: 169.276  Volume: 173.75
  Hydrophobic surface: 261.578  Hydrophilic surface: 120.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02669734
PUBCHEM-ZINC00385468