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PUBCHEM-ZINC02017337

 MMsINC code: MMs02853143
Type: Ionized
Formula: C15H21O2-
SMILES:   O=C([O-])c1c(C)c(cc(C(C)C)c1C)C(C)C
InChI:   InChI=1/C15H22O2/c1-8(2)12-7-13(9(3)4)11(6)14(10(12)5)15(16)17/h7-9H,1-6H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.331 g/mol  logS: -5.57129  SlogP: 2.91374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185492  Sterimol/B1: 3.7009  Sterimol/B2: 3.7054  Sterimol/B3: 3.82293
  Sterimol/B4: 6.37361  Sterimol/L: 10.6498 
 
 Surface and Volume Properties
  Accessible surface: 477.786  Positive charged surface: 290.029  Negative charged surface: 187.757  Volume: 254.5
  Hydrophobic surface: 332.697  Hydrophilic surface: 145.089
 
 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:


MMs02853142
PUBCHEM-ZINC02017337