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NIH-ZINC03003622

 MMsINC code: MMs02525504
Type: Neutral
Formula: C16H25NO3
SMILES:   O1CCN(CC1)CCCCOc1cc(OCC)ccc1
InChI:   InChI=1/C16H25NO3/c1-2-19-15-6-5-7-16(14-15)20-11-4-3-8-17-9-12-18-13-10-17/h5-7,14H,2-4,8-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.40576  SlogP: 2.5765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188721  Sterimol/B1: 2.4488  Sterimol/B2: 2.99627  Sterimol/B3: 3.32176
  Sterimol/B4: 5.35712  Sterimol/L: 20.4866 
 
 Surface and Volume Properties
  Accessible surface: 582.147  Positive charged surface: 458.029  Negative charged surface: 124.118  Volume: 291.125
  Hydrophobic surface: 530.133  Hydrophilic surface: 52.014
 
 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


MMs02525505
NIH-ZINC03003622