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CHEMBRIDGE-ZINC02825329

 MMsINC code: MMs00720908
Type: Neutral
Formula: C15H25NO3
SMILES:   O(CCOCCNC(CC)C)c1cc(OC)ccc1
InChI:   InChI=1/C15H25NO3/c1-4-13(2)16-8-9-18-10-11-19-15-7-5-6-14(12-15)17-3/h5-7,12-13,16H,4,8-11H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.369 g/mol  logS: -2.25141  SlogP: 2.4787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731441  Sterimol/B1: 3.03496  Sterimol/B2: 4.59757  Sterimol/B3: 4.82106
  Sterimol/B4: 5.04014  Sterimol/L: 17.3397 
 
 Surface and Volume Properties
  Accessible surface: 587.173  Positive charged surface: 455.001  Negative charged surface: 132.173  Volume: 287.125
  Hydrophobic surface: 520.078  Hydrophilic surface: 67.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00720909
CHEMBRIDGE-ZINC02825329