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ANALYTICONDISCOVERY-ZINC05414795

 MMsINC code: MMs00037037
Type: Ionized
Formula: C11H18NO3-
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)[O-])C
InChI:   InChI=1/C11H19NO3/c1-3-9-7-12(8(2)13)5-4-10(9)6-11(14)15/h9-10H,3-7H2,1-2H3,(H,14,15)/p-1/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -1.14839  SlogP: 0.021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181067  Sterimol/B1: 2.08983  Sterimol/B2: 2.71278  Sterimol/B3: 4.15656
  Sterimol/B4: 7.15728  Sterimol/L: 12.6771 
 
 Surface and Volume Properties
  Accessible surface: 415.612  Positive charged surface: 272.656  Negative charged surface: 142.957  Volume: 216.125
  Hydrophobic surface: 272.797  Hydrophilic surface: 142.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00037036
ANALYTICONDISCOVERY-ZINC05414795