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PUBCHEM-ZINC05665091

 MMsINC code: MMs03339839
Type: Neutral
Formula: C9H17NO3
SMILES:   O(C(=O)CNC(=O)C(CC)C)CC
InChI:   InChI=1/C9H17NO3/c1-4-7(3)9(12)10-6-8(11)13-5-2/h7H,4-6H2,1-3H3,(H,10,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=21.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.42461  SlogP: 0.7118  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0334675  Sterimol/B1: 2.55624  Sterimol/B2: 3.45819  Sterimol/B3: 3.52471
  Sterimol/B4: 3.55708  Sterimol/L: 15.7031 
 
 Surface and Volume Properties
  Accessible surface: 436.581  Positive charged surface: 314.254  Negative charged surface: 122.326  Volume: 194
  Hydrophobic surface: 284.391  Hydrophilic surface: 152.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.