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ENAMINE-ZINC01718448

 MMsINC code: MMs01243609
Type: Neutral
Formula: C12H12N2O3
SMILES:   Oc1n(ncc1C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C12H12N2O3/c1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9/h3-8,15H,2H2,1H3

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Potential Energy
Epot(MMFF94)=66.6101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.19704  SlogP: 1.7546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207062  Sterimol/B1: 2.50624  Sterimol/B2: 2.80814  Sterimol/B3: 3.25657
  Sterimol/B4: 4.02432  Sterimol/L: 16.1464 
 
 Surface and Volume Properties
  Accessible surface: 463.769  Positive charged surface: 286.215  Negative charged surface: 177.554  Volume: 218.125
  Hydrophobic surface: 353.116  Hydrophilic surface: 110.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.