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MAYBRIDGE-ZINC02383421

 MMsINC code: MMs02159517
Type: Ionized
Formula: C11H11O3-
SMILES:   o1c(ccc1C(=O)[O-])C#CCCCC
InChI:   InChI=1/C11H12O3/c1-2-3-4-5-6-9-7-8-10(14-9)11(12)13/h7-8H,2-4H2,1H3,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.206 g/mol  logS: -4.28749  SlogP: 1.18481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171948  Sterimol/B1: 2.38624  Sterimol/B2: 2.42798  Sterimol/B3: 3.63896
  Sterimol/B4: 5.17955  Sterimol/L: 15.3327 
 
 Surface and Volume Properties
  Accessible surface: 441.287  Positive charged surface: 241.011  Negative charged surface: 200.276  Volume: 192
  Hydrophobic surface: 296.55  Hydrophilic surface: 144.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02159516
MAYBRIDGE-ZINC02383421