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PUBCHEM-ZINC05964352

 MMsINC code: MMs03464732
Type: Neutral
Formula: C16H22O3
SMILES:   O(C)C1C2C(=C(C)C3(CC3)C(=C)C2O)C(=O)C1(C)C
InChI:   InChI=1/C16H22O3/c1-8-10-11(12(17)9(2)16(8)6-7-16)14(19-5)15(3,4)13(10)18/h11-12,14,17H,2,6-7H2,1,3-5H3/t11-,12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.349 g/mol  logS: -2.36356  SlogP: 2.2539  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167295  Sterimol/B1: 2.08456  Sterimol/B2: 3.31719  Sterimol/B3: 4.42979
  Sterimol/B4: 7.51879  Sterimol/L: 11.4119 
 
 Surface and Volume Properties
  Accessible surface: 471.063  Positive charged surface: 308.8  Negative charged surface: 162.263  Volume: 267.5
  Hydrophobic surface: 313.127  Hydrophilic surface: 157.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.