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PUBCHEM-ZINC03074808

 MMsINC code: MMs02989848
Type: Ionized
Formula: C10H19O3-
SMILES:   OC(CCCCCCCC(=O)[O-])C
InChI:   InChI=1/C10H20O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.86113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.259 g/mol  logS: -2.00439  SlogP: 0.8478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032729  Sterimol/B1: 2.28401  Sterimol/B2: 2.56296  Sterimol/B3: 2.66826
  Sterimol/B4: 3.86083  Sterimol/L: 16.6465 
 
 Surface and Volume Properties
  Accessible surface: 448.076  Positive charged surface: 316.922  Negative charged surface: 131.153  Volume: 204.25
  Hydrophobic surface: 288.473  Hydrophilic surface: 159.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02989847
PUBCHEM-ZINC03074808