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CHEMBLOCK-ZINC02955817

 MMsINC code: MMs00534649
Type: Neutral
Formula: C12H17NO3
SMILES:   O=C1CC2C(CC1)C(=O)N(CCCC)C2=O
InChI:   InChI=1/C12H17NO3/c1-2-3-6-13-11(15)9-5-4-8(14)7-10(9)12(13)16/h9-10H,2-7H2,1H3/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=1.00535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -1.19623  SlogP: 1.1407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15567  Sterimol/B1: 2.94141  Sterimol/B2: 3.43643  Sterimol/B3: 4.80081
  Sterimol/B4: 4.94837  Sterimol/L: 12.6675 
 
 Surface and Volume Properties
  Accessible surface: 433.19  Positive charged surface: 290.464  Negative charged surface: 142.726  Volume: 217.625
  Hydrophobic surface: 299.808  Hydrophilic surface: 133.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.