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NCID-ZINC01698680

 MMsINC code: MMs02328988
Type: Neutral
Formula: C9H17NO3
SMILES:   O(C(C(=O)N(CC)CC)C)C(=O)C
InChI:   InChI=1/C9H17NO3/c1-5-10(6-2)9(12)7(3)13-8(4)11/h7H,5-6H2,1-4H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=33.4132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.05428  SlogP: 0.8064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111813  Sterimol/B1: 2.10975  Sterimol/B2: 2.83928  Sterimol/B3: 3.64775
  Sterimol/B4: 6.63908  Sterimol/L: 11.9559 
 
 Surface and Volume Properties
  Accessible surface: 412.663  Positive charged surface: 271.684  Negative charged surface: 140.979  Volume: 194.625
  Hydrophobic surface: 283.659  Hydrophilic surface: 129.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.