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PUBCHEM-ZINC05819593

 MMsINC code: MMs03398696
Type: Ionized
Formula: C9H14NO3-
SMILES:   O=C([O-])C1N(CCC1)C(=O)CCC
InChI:   InChI=1/C9H15NO3/c1-2-4-8(11)10-6-3-5-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=33.6144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.215 g/mol  logS: -1.19014  SlogP: -0.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834636  Sterimol/B1: 3.09047  Sterimol/B2: 3.34815  Sterimol/B3: 3.5946
  Sterimol/B4: 4.99871  Sterimol/L: 12.0554 
 
 Surface and Volume Properties
  Accessible surface: 391.562  Positive charged surface: 259.266  Negative charged surface: 132.296  Volume: 179.625
  Hydrophobic surface: 264.074  Hydrophilic surface: 127.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03398695
PUBCHEM-ZINC05819593