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ANALYTICONDISCOVERY-ZINC02548425

 MMsINC code: MMs00025878
Type: Neutral
Formula: C16H22O3
SMILES:   O(C)c1cc(c2c(CC(CC2)C(C(O)=O)C)c1C)C
InChI:   InChI=1/C16H22O3/c1-9-7-15(19-4)11(3)14-8-12(5-6-13(9)14)10(2)16(17)18/h7,10,12H,5-6,8H2,1-4H3,(H,17,18)/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.349 g/mol  logS: -3.58653  SlogP: 3.13758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482621  Sterimol/B1: 1.99282  Sterimol/B2: 2.69621  Sterimol/B3: 3.37439
  Sterimol/B4: 7.61205  Sterimol/L: 14.1928 
 
 Surface and Volume Properties
  Accessible surface: 493.869  Positive charged surface: 357.163  Negative charged surface: 136.706  Volume: 268.25
  Hydrophobic surface: 390.231  Hydrophilic surface: 103.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00025879
ANALYTICONDISCOVERY-ZINC02548425