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CHEMBRIDGE-ZINC02879922

 MMsINC code: MMs00733203
Type: Neutral
Formula: C16H25NO3
SMILES:   O(CCOCCNCC(O)C)c1cc2CCCc2cc1
InChI:   InChI=1/C16H25NO3/c1-13(18)12-17-7-8-19-9-10-20-16-6-5-14-3-2-4-15(14)11-16/h5-6,11,13,17-18H,2-4,7-10,12H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.83053  SlogP: 1.54104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735026  Sterimol/B1: 2.11269  Sterimol/B2: 3.74373  Sterimol/B3: 4.077
  Sterimol/B4: 7.78704  Sterimol/L: 17.2187 
 
 Surface and Volume Properties
  Accessible surface: 607.964  Positive charged surface: 471.143  Negative charged surface: 136.821  Volume: 294.25
  Hydrophobic surface: 515.529  Hydrophilic surface: 92.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00733204
CHEMBRIDGE-ZINC02879922