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PUBCHEM-ZINC05634494

 MMsINC code: MMs03330932
Type: Tautomer
Formula: C14H22O2
SMILES:   OC=1C=C(CC(C)C=1C(=O)CC(C)(C)C)C
InChI:   InChI=1/C14H22O2/c1-9-6-10(2)13(11(15)7-9)12(16)8-14(3,4)5/h7,10,15H,6,8H2,1-5H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.328 g/mol  logS: -3.44374  SlogP: 3.7899  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108438  Sterimol/B1: 2.2807  Sterimol/B2: 2.4886  Sterimol/B3: 4.93652
  Sterimol/B4: 6.29505  Sterimol/L: 13.5044 
 
 Surface and Volume Properties
  Accessible surface: 453.471  Positive charged surface: 320.742  Negative charged surface: 132.729  Volume: 244.75
  Hydrophobic surface: 330.788  Hydrophilic surface: 122.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs03330931
PUBCHEM-ZINC05634494