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PUBCHEM-ZINC06068900

 MMsINC code: MMs03521802
Type: Neutral
Formula: C17H27NO2
SMILES:   O1c2c(CCC1(CCN(C)C)C)c(C)c(O)c(C)c2C
InChI:   InChI=1/C17H27NO2/c1-11-12(2)16-14(13(3)15(11)19)7-8-17(4,20-16)9-10-18(5)6/h19H,7-10H2,1-6H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -2.36723  SlogP: 3.35283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587005  Sterimol/B1: 2.23891  Sterimol/B2: 3.35703  Sterimol/B3: 3.40254
  Sterimol/B4: 7.25188  Sterimol/L: 14.7847 
 
 Surface and Volume Properties
  Accessible surface: 532.543  Positive charged surface: 416.292  Negative charged surface: 116.251  Volume: 298.625
  Hydrophobic surface: 477.064  Hydrophilic surface: 55.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03521803
PUBCHEM-ZINC06068900