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PUBCHEM-ZINC01018235

 MMsINC code: MMs02758219
Type: Neutral
Formula: C10H9NO3
SMILES:   o1nc(c2c1c(ccc2)C)CC(O)=O
InChI:   InChI=1/C10H9NO3/c1-6-3-2-4-7-8(5-9(12)13)11-14-10(6)7/h2-4H,5H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -2.22217  SlogP: 1.76329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700322  Sterimol/B1: 2.90042  Sterimol/B2: 3.06375  Sterimol/B3: 3.13149
  Sterimol/B4: 5.63294  Sterimol/L: 12.1284 
 
 Surface and Volume Properties
  Accessible surface: 378.542  Positive charged surface: 212.205  Negative charged surface: 162.594  Volume: 174.375
  Hydrophobic surface: 259.262  Hydrophilic surface: 119.28
 
 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


MMs02758220
PUBCHEM-ZINC01018235