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PUBCHEM-ZINC02015748

 MMsINC code: MMs02852032
Type: Ionized
Formula: C15H21O2-
SMILES:   O=C([O-])CCCCCC#CCC#CCCCC
InChI:   InChI=1/C15H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-4,7,10-14H2,1H3,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=4.86255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.331 g/mol  logS: -5.07465  SlogP: 2.27392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121553  Sterimol/B1: 2.37313  Sterimol/B2: 2.40471  Sterimol/B3: 3.0578
  Sterimol/B4: 3.51369  Sterimol/L: 22.2934 
 
 Surface and Volume Properties
  Accessible surface: 583.825  Positive charged surface: 401.634  Negative charged surface: 182.191  Volume: 265.375
  Hydrophobic surface: 387.956  Hydrophilic surface: 195.869
 
 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:


MMs02852031
PUBCHEM-ZINC02015748