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PUBCHEM-ZINC05552225

 MMsINC code: MMs03305008
Type: Ionized
Formula: C9H16NO3-
SMILES:   O=C(NCCCC)CC(C(=O)[O-])C
InChI:   InChI=1/C9H17NO3/c1-3-4-5-10-8(11)6-7(2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=0.00848019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -1.02921  SlogP: -0.3212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047623  Sterimol/B1: 2.94692  Sterimol/B2: 3.21613  Sterimol/B3: 3.56848
  Sterimol/B4: 3.67978  Sterimol/L: 15.0757 
 
 Surface and Volume Properties
  Accessible surface: 428.271  Positive charged surface: 285.458  Negative charged surface: 142.813  Volume: 190.125
  Hydrophobic surface: 257.746  Hydrophilic surface: 170.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03305007
PUBCHEM-ZINC05552225