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NCID-ZINC05757426

 MMsINC code: MMs02494027
Type: Neutral
Formula: C20H28O3
SMILES:   O1C(CC(OC)=CC1=O)\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C
InChI:   InChI=1/C20H28O3/c1-14(11-17-12-16(22-5)13-19(21)23-17)8-9-18-15(2)7-6-10-20(18,3)4/h8-9,11,13,17H,6-7,10,12H2,1-5H3/b9-8+,14-11+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=87.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -6.03691  SlogP: 4.8613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614149  Sterimol/B1: 2.45956  Sterimol/B2: 3.36967  Sterimol/B3: 4.17253
  Sterimol/B4: 6.64825  Sterimol/L: 17.8166 
 
 Surface and Volume Properties
  Accessible surface: 595.364  Positive charged surface: 408.848  Negative charged surface: 186.515  Volume: 335.25
  Hydrophobic surface: 475.541  Hydrophilic surface: 119.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.