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PUBCHEM-ZINC04582907

 MMsINC code: MMs03137580
Type: Ionized
Formula: C11H19O3-
SMILES:   O=C(CCCCCC)CCCC(=O)[O-]
InChI:   InChI=1/C11H20O3/c1-2-3-4-5-7-10(12)8-6-9-11(13)14/h2-9H2,1H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.14309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.27 g/mol  logS: -2.4138  SlogP: 1.4461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.023648  Sterimol/B1: 2.37085  Sterimol/B2: 2.39851  Sterimol/B3: 2.98542
  Sterimol/B4: 3.11146  Sterimol/L: 17.9302 
 
 Surface and Volume Properties
  Accessible surface: 478.206  Positive charged surface: 333.48  Negative charged surface: 144.726  Volume: 211.875
  Hydrophobic surface: 324.689  Hydrophilic surface: 153.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03137579
PUBCHEM-ZINC04582907