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PUBCHEM-ZINC00031646

 MMsINC code: MMs02627689
Type: Neutral
Formula: C12H15NO4
SMILES:   o1cccc1C(=O)N1CCC(CC1)C(OC)=O
InChI:   InChI=1/C12H15NO4/c1-16-12(15)9-4-6-13(7-5-9)11(14)10-3-2-8-17-10/h2-3,8-9H,4-7H2,1H3

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Potential Energy
Epot(MMFF94)=42.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -1.89362  SlogP: 1.3048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630494  Sterimol/B1: 2.56058  Sterimol/B2: 2.89532  Sterimol/B3: 3.84492
  Sterimol/B4: 5.87056  Sterimol/L: 14.6583 
 
 Surface and Volume Properties
  Accessible surface: 455.057  Positive charged surface: 314.167  Negative charged surface: 140.89  Volume: 221.875
  Hydrophobic surface: 384.924  Hydrophilic surface: 70.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.