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PUBCHEM-ZINC06036810

 MMsINC code: MMs03506738
Type: Ionized
Formula: C14H19O2-
SMILES:   O=C([O-])C(Cc1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C14H20O2/c1-10(13(15)16)9-11-5-7-12(8-6-11)14(2,3)4/h5-8,10H,9H2,1-4H3,(H,15,16)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.304 g/mol  logS: -3.77947  SlogP: 1.91257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106286  Sterimol/B1: 2.59112  Sterimol/B2: 2.65316  Sterimol/B3: 4.48299
  Sterimol/B4: 4.74981  Sterimol/L: 13.6985 
 
 Surface and Volume Properties
  Accessible surface: 462.256  Positive charged surface: 281.966  Negative charged surface: 180.29  Volume: 237.25
  Hydrophobic surface: 317.447  Hydrophilic surface: 144.809
 
 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:


MMs03506737
PUBCHEM-ZINC06036810