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CHEMBRIDGE-ZINC04007942

 MMsINC code: MMs00758702
Type: Neutral
Formula: C15H21NO2
SMILES:   O(C)c1cc(NC2C3CC(C2)CC3)ccc1OC
InChI:   InChI=1/C15H21NO2/c1-17-14-6-5-12(9-15(14)18-2)16-13-8-10-3-4-11(13)7-10/h5-6,9-11,13,16H,3-4,7-8H2,1-2H3/t10-,11+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.85297  SlogP: 3.3043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819408  Sterimol/B1: 1.969  Sterimol/B2: 3.71475  Sterimol/B3: 4.07549
  Sterimol/B4: 7.56137  Sterimol/L: 14.0674 
 
 Surface and Volume Properties
  Accessible surface: 492.618  Positive charged surface: 392.984  Negative charged surface: 99.6334  Volume: 257.875
  Hydrophobic surface: 465.63  Hydrophilic surface: 26.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.