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CHEMBRIDGE-ZINC04843248

 MMsINC code: MMs00800676
Type: Neutral
Formula: C17H25NO3
SMILES:   O1CCN(CC1)CCCCOc1ccc(cc1)C(=O)CC
InChI:   InChI=1/C17H25NO3/c1-2-17(19)15-5-7-16(8-6-15)21-12-4-3-9-18-10-13-20-14-11-18/h5-8H,2-4,9-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.54221  SlogP: 2.7705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192614  Sterimol/B1: 2.70994  Sterimol/B2: 2.95293  Sterimol/B3: 3.4251
  Sterimol/B4: 6.36274  Sterimol/L: 19.8571 
 
 Surface and Volume Properties
  Accessible surface: 591.832  Positive charged surface: 453.611  Negative charged surface: 138.221  Volume: 303
  Hydrophobic surface: 516.787  Hydrophilic surface: 75.045
 
 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


MMs00800677
CHEMBRIDGE-ZINC04843248