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CHEMBRIDGE-ZINC04845044

 MMsINC code: MMs00801339
Type: Neutral
Formula: C14H23NO2
SMILES:   O(CCN(CC)CC)c1cc(OCC)ccc1
InChI:   InChI=1/C14H23NO2/c1-4-15(5-2)10-11-17-14-9-7-8-13(12-14)16-6-3/h7-9,12H,4-6,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.343 g/mol  logS: -2.36516  SlogP: 2.8059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468539  Sterimol/B1: 2.55625  Sterimol/B2: 3.72449  Sterimol/B3: 4.37669
  Sterimol/B4: 5.68565  Sterimol/L: 16.1162 
 
 Surface and Volume Properties
  Accessible surface: 522.667  Positive charged surface: 382.566  Negative charged surface: 140.101  Volume: 261.625
  Hydrophobic surface: 443.981  Hydrophilic surface: 78.686
 
 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


MMs00801340
CHEMBRIDGE-ZINC04845044