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KEYORGANICS-ZINC04105174

 MMsINC code: MMs02122974
Type: Neutral
Formula: C17H27NO
SMILES:   OC(CCCC)CN1CCC(CC1)c1ccccc1
InChI:   InChI=1/C17H27NO/c1-2-3-9-17(19)14-18-12-10-16(11-13-18)15-7-5-4-6-8-15/h4-8,16-17,19H,2-3,9-14H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -3.10162  SlogP: 3.4171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053889  Sterimol/B1: 2.84193  Sterimol/B2: 3.02957  Sterimol/B3: 3.85979
  Sterimol/B4: 5.26482  Sterimol/L: 18.7254 
 
 Surface and Volume Properties
  Accessible surface: 559.081  Positive charged surface: 414.738  Negative charged surface: 144.343  Volume: 291.5
  Hydrophobic surface: 497.368  Hydrophilic surface: 61.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02122975
KEYORGANICS-ZINC04105174