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PUBCHEM-ZINC05527986

 MMsINC code: MMs03298536
Type: Ionized
Formula: C11H18NO3-
SMILES:   O=C(N1CCCCC1C)CCCC(=O)[O-]
InChI:   InChI=1/C11H19NO3/c1-9-5-2-3-8-12(9)10(13)6-4-7-11(14)15/h9H,2-8H2,1H3,(H,14,15)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=18.7632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -0.96038  SlogP: 0.3076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714973  Sterimol/B1: 1.969  Sterimol/B2: 3.06307  Sterimol/B3: 3.36717
  Sterimol/B4: 6.89505  Sterimol/L: 13.7211 
 
 Surface and Volume Properties
  Accessible surface: 437.265  Positive charged surface: 308.926  Negative charged surface: 128.339  Volume: 214.625
  Hydrophobic surface: 299.486  Hydrophilic surface: 137.779
 
 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:


MMs03298535
PUBCHEM-ZINC05527986