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PUBCHEM-ZINC06030673

 MMsINC code: MMs03503178
Type: Ionized
Formula: C15H19O3-
SMILES:   O=C1C23C(CCC2(C=C(C(=O)[O-])C3C)C)C(C1)C
InChI:   InChI=1/C15H20O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11H,4-6H2,1-3H3,(H,17,18)/p-1/t8-,9+,11+,14+,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.314 g/mol  logS: -3.14567  SlogP: 1.324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.464874  Sterimol/B1: 2.93767  Sterimol/B2: 3.50066  Sterimol/B3: 4.85709
  Sterimol/B4: 6.20483  Sterimol/L: 11.0044 
 
 Surface and Volume Properties
  Accessible surface: 431.632  Positive charged surface: 268.062  Negative charged surface: 163.57  Volume: 244.5
  Hydrophobic surface: 270.736  Hydrophilic surface: 160.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03503177
PUBCHEM-ZINC06030673