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PUBCHEM-ZINC06003043

 MMsINC code: MMs03484720
Type: Ionized
Formula: C16H17O2-
SMILES:   O=C([O-])C(CC)c1c2c(ccc1)c(ccc2C)C
InChI:   InChI=1/C16H18O2/c1-4-12(16(17)18)14-7-5-6-13-10(2)8-9-11(3)15(13)14/h5-9,12H,4H2,1-3H3,(H,17,18)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.31 g/mol  logS: -5.21891  SlogP: 2.70014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875648  Sterimol/B1: 2.44554  Sterimol/B2: 4.49787  Sterimol/B3: 5.29605
  Sterimol/B4: 5.77661  Sterimol/L: 13.0172 
 
 Surface and Volume Properties
  Accessible surface: 457.996  Positive charged surface: 244.697  Negative charged surface: 204.932  Volume: 254
  Hydrophobic surface: 364.758  Hydrophilic surface: 93.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03484719
PUBCHEM-ZINC06003043