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PUBCHEM-ZINC06050848

 MMsINC code: MMs03515375
Type: Neutral
Formula: C17H25NO2
SMILES:   OC(=O)c1ncc(cc1)C1CCC(CC1)CCCCC
InChI:   InChI=1/C17H25NO2/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-16(17(19)20)18-12-15/h10-14H,2-9H2,1H3,(H,19,20)/t13-,14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -5.45969  SlogP: 4.6339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048027  Sterimol/B1: 2.98992  Sterimol/B2: 3.05231  Sterimol/B3: 3.5622
  Sterimol/B4: 4.65192  Sterimol/L: 19.0873 
 
 Surface and Volume Properties
  Accessible surface: 553.091  Positive charged surface: 403.349  Negative charged surface: 149.742  Volume: 293
  Hydrophobic surface: 412.218  Hydrophilic surface: 140.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03515376
PUBCHEM-ZINC06050848