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PUBCHEM-ZINC06037629

 MMsINC code: MMs03507685
Type: Ionized
Formula: C15H21O2-
SMILES:   O=C([O-])C(=C)C1CCC(C2C(=C1)C(CC2)C)C
InChI:   InChI=1/C15H22O2/c1-9-4-6-12(11(3)15(16)17)8-14-10(2)5-7-13(9)14/h8-10,12-13H,3-7H2,1-2H3,(H,16,17)/p-1/t9-,10+,12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.331 g/mol  logS: -4.79406  SlogP: 2.3111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259355  Sterimol/B1: 2.34014  Sterimol/B2: 2.62661  Sterimol/B3: 4.39886
  Sterimol/B4: 7.16326  Sterimol/L: 11.7539 
 
 Surface and Volume Properties
  Accessible surface: 442.549  Positive charged surface: 290.394  Negative charged surface: 152.155  Volume: 249.625
  Hydrophobic surface: 296.867  Hydrophilic surface: 145.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03507684
PUBCHEM-ZINC06037629