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PUBCHEM-ZINC05325943

 MMsINC code: MMs03240288
Type: Neutral
Formula: C17H25NO2
SMILES:   O(C(=O)C(C(N1CCCCC1)c1ccccc1)C)CC
InChI:   InChI=1/C17H25NO2/c1-3-20-17(19)14(2)16(15-10-6-4-7-11-15)18-12-8-5-9-13-18/h4,6-7,10-11,14,16H,3,5,8-9,12-13H2,1-2H3/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -2.82955  SlogP: 3.5083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170264  Sterimol/B1: 2.48694  Sterimol/B2: 3.26276  Sterimol/B3: 4.47261
  Sterimol/B4: 8.79946  Sterimol/L: 14.3751 
 
 Surface and Volume Properties
  Accessible surface: 530.813  Positive charged surface: 379.542  Negative charged surface: 151.271  Volume: 291
  Hydrophobic surface: 476.549  Hydrophilic surface: 54.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03240289
PUBCHEM-ZINC05325943