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CHEMBRIDGE-ZINC04832646

 MMsINC code: MMs00795169
Type: Neutral
Formula: C19H25NO2
SMILES:   O(CCCCNCC(O)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H25NO2/c1-16(21)15-20-13-5-6-14-22-19-11-9-18(10-12-19)17-7-3-2-4-8-17/h2-4,7-12,16,20-21H,5-6,13-15H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -4.15679  SlogP: 3.483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00844632  Sterimol/B1: 2.41399  Sterimol/B2: 2.89854  Sterimol/B3: 4.26823
  Sterimol/B4: 4.81082  Sterimol/L: 22.4046 
 
 Surface and Volume Properties
  Accessible surface: 624.768  Positive charged surface: 407.224  Negative charged surface: 206.472  Volume: 320.5
  Hydrophobic surface: 535.266  Hydrophilic surface: 89.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00795170
CHEMBRIDGE-ZINC04832646