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PUBCHEM-ZINC00451465

 MMsINC code: MMs02686336
Type: Ionized
Formula: C14H15O2-
SMILES:   O=C([O-])C1C2CCCC1C2c1ccccc1
InChI:   InChI=1/C14H16O2/c15-14(16)13-10-7-4-8-11(13)12(10)9-5-2-1-3-6-9/h1-3,5-6,10-13H,4,7-8H2,(H,15,16)/p-1/t10-,11+,12+,13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.272 g/mol  logS: -3.61669  SlogP: 1.5662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200263  Sterimol/B1: 3.63256  Sterimol/B2: 3.63426  Sterimol/B3: 3.91104
  Sterimol/B4: 3.93712  Sterimol/L: 12.5742 
 
 Surface and Volume Properties
  Accessible surface: 417.446  Positive charged surface: 185.054  Negative charged surface: 164.545  Volume: 218.625
  Hydrophobic surface: 341.628  Hydrophilic surface: 75.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02686335
PUBCHEM-ZINC00451465