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PUBCHEM-ZINC06095972

 MMsINC code: MMs03542058
Type: Neutral
Formula: C17H25NO
SMILES:   OC1CCC(N2CCCCC2)(CC1)c1ccccc1
InChI:   InChI=1/C17H25NO/c19-16-9-11-17(12-10-16,15-7-3-1-4-8-15)18-13-5-2-6-14-18/h1,3-4,7-8,16,19H,2,5-6,9-14H2/t16-,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.393 g/mol  logS: -2.76386  SlogP: 3.6142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288352  Sterimol/B1: 2.53723  Sterimol/B2: 3.5679  Sterimol/B3: 3.83972
  Sterimol/B4: 8.59713  Sterimol/L: 10.9784 
 
 Surface and Volume Properties
  Accessible surface: 466.477  Positive charged surface: 339.055  Negative charged surface: 127.422  Volume: 274.75
  Hydrophobic surface: 424.62  Hydrophilic surface: 41.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03542059
PUBCHEM-ZINC06095972