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NCID-ZINC04994506

 MMsINC code: MMs02425672
Type: Neutral
Formula: C20H34O2
SMILES:   O1C(C)(C)C1CC\C(=C/CC\C(=C/CC\C(=C/CO)\C)\C)\C
InChI:   InChI=1/C20H34O2/c1-16(9-7-11-18(3)14-15-21)8-6-10-17(2)12-13-19-20(4,5)22-19/h9-10,14,19,21H,6-8,11-13,15H2,1-5H3/b16-9+,17-10-,18-14+/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=70.1979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -4.96153  SlogP: 5.3356  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105267  Sterimol/B1: 2.45806  Sterimol/B2: 2.48168  Sterimol/B3: 5.47568
  Sterimol/B4: 9.74945  Sterimol/L: 16.0912 
 
 Surface and Volume Properties
  Accessible surface: 657.06  Positive charged surface: 452.192  Negative charged surface: 204.868  Volume: 356.875
  Hydrophobic surface: 537.934  Hydrophilic surface: 119.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.