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PUBCHEM-ZINC02037566

 MMsINC code: MMs02862048
Type: Ionized
Formula: C10H19O2-
SMILES:   O=C([O-])CC(CCC(CC)C)C
InChI:   InChI=1/C10H20O2/c1-4-8(2)5-6-9(3)7-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)/p-1/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.26 g/mol  logS: -3.6625  SlogP: 1.5888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10315  Sterimol/B1: 2.56692  Sterimol/B2: 3.06042  Sterimol/B3: 3.85724
  Sterimol/B4: 4.0565  Sterimol/L: 13.9073 
 
 Surface and Volume Properties
  Accessible surface: 411.082  Positive charged surface: 275.065  Negative charged surface: 136.017  Volume: 193.875
  Hydrophobic surface: 266.568  Hydrophilic surface: 144.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02862047
PUBCHEM-ZINC02037566