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ACROSORGANICS-ZINC02015667

 MMsINC code: MMs00012337
Type: Ionized
Formula: C11H17O2-
SMILES:   O=C([O-])CCCCCCCCC#C
InChI:   InChI=1/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h1H,3-10H2,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.27108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.255 g/mol  logS: -3.62064  SlogP: 1.49031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280203  Sterimol/B1: 2.077  Sterimol/B2: 2.36701  Sterimol/B3: 2.37165
  Sterimol/B4: 3.98362  Sterimol/L: 17.6088 
 
 Surface and Volume Properties
  Accessible surface: 462.094  Positive charged surface: 287.604  Negative charged surface: 174.489  Volume: 204.5
  Hydrophobic surface: 347.026  Hydrophilic surface: 115.068
 
 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:


MMs00012336
ACROSORGANICS-ZINC02015667