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PUBCHEM-ZINC04636238

 MMsINC code: MMs03143995
Type: Neutral
Formula: C12H11NO3
SMILES:   OC(=O)c1n(c2c(cccc2)c1C=O)CC
InChI:   InChI=1/C12H11NO3/c1-2-13-10-6-4-3-5-8(10)9(7-14)11(13)12(15)16/h3-7H,2H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -2.02443  SlogP: 2.4383  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0588932  Sterimol/B1: 2.06448  Sterimol/B2: 2.3072  Sterimol/B3: 3.4191
  Sterimol/B4: 7.60074  Sterimol/L: 11.629 
 
 Surface and Volume Properties
  Accessible surface: 396.209  Positive charged surface: 240.275  Negative charged surface: 151  Volume: 203.5
  Hydrophobic surface: 245.501  Hydrophilic surface: 150.708
 
 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


MMs03143996
PUBCHEM-ZINC04636238