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ENAMINE-ZINC03273266

 MMsINC code: MMs01343857
Type: Neutral
Formula: C15H19NO2
SMILES:   OC(=O)c1ccccc1NCCC=1CCCCC=1
InChI:   InChI=1/C15H19NO2/c17-15(18)13-8-4-5-9-14(13)16-11-10-12-6-2-1-3-7-12/h4-6,8-9,16H,1-3,7,10-11H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -3.11809  SlogP: 3.6872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649392  Sterimol/B1: 3.09251  Sterimol/B2: 3.56872  Sterimol/B3: 3.57773
  Sterimol/B4: 6.46461  Sterimol/L: 14.8647 
 
 Surface and Volume Properties
  Accessible surface: 495.428  Positive charged surface: 339.214  Negative charged surface: 156.215  Volume: 253.125
  Hydrophobic surface: 387.306  Hydrophilic surface: 108.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01343858
ENAMINE-ZINC03273266