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ENAMINE-ZINC03330705

 MMsINC code: MMs01376496
Type: Neutral
Formula: C10H9NO3
SMILES:   O=C1NC(Cc2c1cccc2)C(O)=O
InChI:   InChI=1/C10H9NO3/c12-9-7-4-2-1-3-6(7)5-8(11-9)10(13)14/h1-4,8H,5H2,(H,11,12)(H,13,14)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -1.71072  SlogP: 0.42567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220281  Sterimol/B1: 2.79631  Sterimol/B2: 3.61255  Sterimol/B3: 3.71415
  Sterimol/B4: 5.9337  Sterimol/L: 10.0286 
 
 Surface and Volume Properties
  Accessible surface: 363.777  Positive charged surface: 210.196  Negative charged surface: 153.581  Volume: 170.125
  Hydrophobic surface: 208.817  Hydrophilic surface: 154.96
 
 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


MMs01376497
ENAMINE-ZINC03330705