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NCID-ZINC01580151

 MMsINC code: MMs02237811
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-/m1/s1

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Potential Energy
Epot(MMFF94)=76.643 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: 0.0495001  Sterimol/B1: 2.79729  Sterimol/B2: 3.02822  Sterimol/B3: 3.67119
  Sterimol/B4: 6.0471  Sterimol/L: 17.3053 
 
 Surface and Volume Properties
  Accessible surface: 549.119  Positive charged surface: 342.302  Negative charged surface: 201.171  Volume: 292.375
  Hydrophobic surface: 483.907  Hydrophilic surface: 65.212
 
 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.