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KEYORGANICS-ZINC04110402

 MMsINC code: MMs02124903
Type: Neutral
Formula: C18H27NO
SMILES:   OC1CCC2(C(CCN(C2)Cc2ccccc2)C1C)C
InChI:   InChI=1/C18H27NO/c1-14-16-9-11-19(12-15-6-4-3-5-7-15)13-18(16,2)10-8-17(14)20/h3-7,14,16-17,20H,8-13H2,1-2H3/t14-,16-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.42 g/mol  logS: -2.71475  SlogP: 3.572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117035  Sterimol/B1: 2.02916  Sterimol/B2: 3.06748  Sterimol/B3: 4.09056
  Sterimol/B4: 6.76112  Sterimol/L: 14.4348 
 
 Surface and Volume Properties
  Accessible surface: 503.571  Positive charged surface: 367.167  Negative charged surface: 136.404  Volume: 294.375
  Hydrophobic surface: 427.996  Hydrophilic surface: 75.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02124904
KEYORGANICS-ZINC04110402