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NCID-ZINC01722731

 MMsINC code: MMs02347136
Type: Neutral
Formula: C12H11NO3
SMILES:   O(CC)c1c2c(ncc1C(O)=O)cccc2
InChI:   InChI=1/C12H11NO3/c1-2-16-11-8-5-3-4-6-10(8)13-7-9(11)12(14)15/h3-7H,2H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -2.32041  SlogP: 2.3317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357553  Sterimol/B1: 2.20937  Sterimol/B2: 2.49211  Sterimol/B3: 2.60357
  Sterimol/B4: 7.51876  Sterimol/L: 11.3671 
 
 Surface and Volume Properties
  Accessible surface: 409.509  Positive charged surface: 265.537  Negative charged surface: 139.198  Volume: 203.25
  Hydrophobic surface: 279.347  Hydrophilic surface: 130.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02347137
NCID-ZINC01722731