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CHEMBRIDGE-ZINC03003718

 MMsINC code: MMs00751617
Type: Neutral
Formula: C17H29NO3
SMILES:   O(CCOCCN(CCCC)C)c1ccccc1OCC
InChI:   InChI=1/C17H29NO3/c1-4-6-11-18(3)12-13-19-14-15-21-17-10-8-7-9-16(17)20-5-2/h7-10H,4-6,11-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.423 g/mol  logS: -2.89758  SlogP: 3.2126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191385  Sterimol/B1: 2.40893  Sterimol/B2: 3.74014  Sterimol/B3: 6.73882
  Sterimol/B4: 7.86942  Sterimol/L: 15.3111 
 
 Surface and Volume Properties
  Accessible surface: 652.268  Positive charged surface: 519.306  Negative charged surface: 132.962  Volume: 321.5
  Hydrophobic surface: 591.562  Hydrophilic surface: 60.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00751618
CHEMBRIDGE-ZINC03003718