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PUBCHEM-ZINC00395690

 MMsINC code: MMs02673182
Type: Ionized
Formula: C14H19O2-
SMILES:   O=C([O-])C(C)c1ccc(cc1)CCC(C)C
InChI:   InChI=1/C14H20O2/c1-10(2)4-5-12-6-8-13(9-7-12)11(3)14(15)16/h6-11H,4-5H2,1-3H3,(H,15,16)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.304 g/mol  logS: -4.41277  SlogP: 2.12857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919736  Sterimol/B1: 2.47416  Sterimol/B2: 2.91327  Sterimol/B3: 4.40871
  Sterimol/B4: 4.76771  Sterimol/L: 14.2487 
 
 Surface and Volume Properties
  Accessible surface: 476.2  Positive charged surface: 298.937  Negative charged surface: 177.263  Volume: 240.5
  Hydrophobic surface: 342.176  Hydrophilic surface: 134.024
 
 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:


MMs02673181
PUBCHEM-ZINC00395690