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PUBCHEM-ZINC06037103

 MMsINC code: MMs03507109
Type: Ionized
Formula: C14H17O2-
SMILES:   O=C([O-])C(C)c1ccc(cc1)CC=C(C)C
InChI:   InChI=1/C14H18O2/c1-10(2)4-5-12-6-8-13(9-7-12)11(3)14(15)16/h4,6-9,11H,5H2,1-3H3,(H,15,16)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.288 g/mol  logS: -4.01038  SlogP: 2.04867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120366  Sterimol/B1: 2.6669  Sterimol/B2: 3.63631  Sterimol/B3: 4.82278
  Sterimol/B4: 5.31794  Sterimol/L: 14.1261 
 
 Surface and Volume Properties
  Accessible surface: 466.528  Positive charged surface: 281.713  Negative charged surface: 184.815  Volume: 235
  Hydrophobic surface: 357.396  Hydrophilic surface: 109.132
 
 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:


MMs03507108
PUBCHEM-ZINC06037103