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CHEMBLOCK-ZINC02955816

 MMsINC code: MMs00534648
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)=6.84848 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: 0.0825232  Sterimol/B1: 2.19888  Sterimol/B2: 3.7587  Sterimol/B3: 4.26782
  Sterimol/B4: 4.31156  Sterimol/L: 14.0913 
 
 Surface and Volume Properties
  Accessible surface: 436.955  Positive charged surface: 291.72  Negative charged surface: 145.235  Volume: 216.5
  Hydrophobic surface: 299.866  Hydrophilic surface: 137.089
 
 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.