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PUBCHEM-ZINC03750779

 MMsINC code: MMs03070007
Type: Ionized
Formula: C17H25O3-
SMILES:   O(C)c1c(cc(cc1C(CC)C)CC(=O)[O-])C(CC)C
InChI:   InChI=1/C17H26O3/c1-6-11(3)14-8-13(10-16(18)19)9-15(12(4)7-2)17(14)20-5/h8-9,11-12H,6-7,10H2,1-5H3,(H,18,19)/p-1/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.384 g/mol  logS: -5.13884  SlogP: 3.01457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196406  Sterimol/B1: 2.44276  Sterimol/B2: 4.26487  Sterimol/B3: 5.29078
  Sterimol/B4: 7.45372  Sterimol/L: 13.5527 
 
 Surface and Volume Properties
  Accessible surface: 545.926  Positive charged surface: 370.22  Negative charged surface: 175.707  Volume: 299.875
  Hydrophobic surface: 380.827  Hydrophilic surface: 165.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03070006
PUBCHEM-ZINC03750779