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PUBCHEM-ZINC01845839

 MMsINC code: MMs02823901
Type: Ionized
Formula: C11H19O3-
SMILES:   O=C(CCCCCCCCC(=O)[O-])C
InChI:   InChI=1/C11H20O3/c1-10(12)8-6-4-2-3-5-7-9-11(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)=5.858 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: 0.0246622  Sterimol/B1: 2.3809  Sterimol/B2: 2.38133  Sterimol/B3: 3.18395
  Sterimol/B4: 3.73224  Sterimol/L: 17.8946 
 
 Surface and Volume Properties
  Accessible surface: 473.868  Positive charged surface: 320.136  Negative charged surface: 153.732  Volume: 216
  Hydrophobic surface: 336.796  Hydrophilic surface: 137.072
 
 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:


MMs02823900
PUBCHEM-ZINC01845839