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CHEMBRIDGE-ZINC04989880

 MMsINC code: MMs00822168
Type: Neutral
Formula: C13H21NO2
SMILES:   O(CCN(CC)CC)c1cc(OC)ccc1
InChI:   InChI=1/C13H21NO2/c1-4-14(5-2)9-10-16-13-8-6-7-12(11-13)15-3/h6-8,11H,4-5,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -2.03795  SlogP: 2.4158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576539  Sterimol/B1: 2.60686  Sterimol/B2: 2.91625  Sterimol/B3: 4.32869
  Sterimol/B4: 5.67734  Sterimol/L: 14.6017 
 
 Surface and Volume Properties
  Accessible surface: 487.011  Positive charged surface: 370.511  Negative charged surface: 116.5  Volume: 241.375
  Hydrophobic surface: 431.528  Hydrophilic surface: 55.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00822169
CHEMBRIDGE-ZINC04989880