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NCID-ZINC05462758

 MMsINC code: MMs02464296
Type: Neutral
Formula: C18H21NO2
SMILES:   O1c2c(C=CC1(CCC=C(C)C)C)c1onc(c1cc2)C
InChI:   InChI=1/C18H21NO2/c1-12(2)6-5-10-18(4)11-9-15-16(20-18)8-7-14-13(3)19-21-17(14)15/h6-9,11H,5,10H2,1-4H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=75.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -5.06473  SlogP: 5.04692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085255  Sterimol/B1: 3.12412  Sterimol/B2: 3.4103  Sterimol/B3: 3.94533
  Sterimol/B4: 6.92136  Sterimol/L: 15.6056 
 
 Surface and Volume Properties
  Accessible surface: 545.84  Positive charged surface: 334.254  Negative charged surface: 206.204  Volume: 294.375
  Hydrophobic surface: 472.14  Hydrophilic surface: 73.7
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.