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NCID-ZINC05105809

 MMsINC code: MMs02442054
Type: Ionized
Formula: C12H19O3-
SMILES:   O=C1CCCC1CCCCCCC(=O)[O-]
InChI:   InChI=1/C12H20O3/c13-11-8-5-7-10(11)6-3-1-2-4-9-12(14)15/h10H,1-9H2,(H,14,15)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.281 g/mol  logS: -2.20008  SlogP: 1.4461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418656  Sterimol/B1: 2.77273  Sterimol/B2: 3.19955  Sterimol/B3: 3.2964
  Sterimol/B4: 4.04501  Sterimol/L: 16.4758 
 
 Surface and Volume Properties
  Accessible surface: 469.256  Positive charged surface: 321.797  Negative charged surface: 147.459  Volume: 218.375
  Hydrophobic surface: 335.311  Hydrophilic surface: 133.945
 
 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:


MMs02442053
NCID-ZINC05105809