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CHEMBRIDGE-ZINC04651021

 MMsINC code: MMs00774361
Type: Ionized
Formula: C11H18NO3-
SMILES:   O=C(NC1CCCCCC1)CCC(=O)[O-]
InChI:   InChI=1/C11H19NO3/c13-10(7-8-11(14)15)12-9-5-3-1-2-4-6-9/h9H,1-8H2,(H,12,13)(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.00758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -1.7696  SlogP: 0.3555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773968  Sterimol/B1: 2.62434  Sterimol/B2: 3.16328  Sterimol/B3: 3.58826
  Sterimol/B4: 4.93742  Sterimol/L: 14.6004 
 
 Surface and Volume Properties
  Accessible surface: 444.09  Positive charged surface: 310.907  Negative charged surface: 133.183  Volume: 212
  Hydrophobic surface: 304.161  Hydrophilic surface: 139.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00774360
CHEMBRIDGE-ZINC04651021