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NCID-ZINC04772337

 MMsINC code: MMs02403076
Type: Ionized
Formula: C11H17O4-
SMILES:   O=C(CC(=O)C)CCCCCCC(=O)[O-]
InChI:   InChI=1/C11H18O4/c1-9(12)8-10(13)6-4-2-3-5-7-11(14)15/h2-8H2,1H3,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.17858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.253 g/mol  logS: -1.59663  SlogP: 0.6251  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0320363  Sterimol/B1: 2.3296  Sterimol/B2: 2.48456  Sterimol/B3: 3.68112
  Sterimol/B4: 4.15713  Sterimol/L: 17.2177 
 
 Surface and Volume Properties
  Accessible surface: 474.33  Positive charged surface: 298.115  Negative charged surface: 176.215  Volume: 217.25
  Hydrophobic surface: 304.01  Hydrophilic surface: 170.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02403071
NCID-ZINC04772337