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ACROSORGANICS-ZINC02043770

 MMsINC code: MMs00012789
Type: Ionized
Formula: C10H19O2-
SMILES:   O=C([O-])CCCCCCC(C)C
InChI:   InChI=1/C10H20O2/c1-9(2)7-5-3-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.26297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.26 g/mol  logS: -3.6625  SlogP: 1.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438575  Sterimol/B1: 2.41151  Sterimol/B2: 2.77311  Sterimol/B3: 3.09751
  Sterimol/B4: 4.53485  Sterimol/L: 15.3551 
 
 Surface and Volume Properties
  Accessible surface: 434.236  Positive charged surface: 305.334  Negative charged surface: 128.902  Volume: 195.875
  Hydrophobic surface: 297.392  Hydrophilic surface: 136.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00012788
ACROSORGANICS-ZINC02043770