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PUBCHEM-ZINC02043660

 MMsINC code: MMs02864120
Type: Neutral
Formula: C15H24N2O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)CC(O)COC
InChI:   InChI=1/C15H24N2O3/c1-19-12-13(18)11-16-7-9-17(10-8-16)14-5-3-4-6-15(14)20-2/h3-6,13,18H,7-12H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.368 g/mol  logS: -1.3495  SlogP: 0.8245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060992  Sterimol/B1: 2.58609  Sterimol/B2: 4.87078  Sterimol/B3: 4.97782
  Sterimol/B4: 5.01905  Sterimol/L: 17.2179 
 
 Surface and Volume Properties
  Accessible surface: 563.798  Positive charged surface: 468.443  Negative charged surface: 95.3542  Volume: 286.125
  Hydrophobic surface: 494.082  Hydrophilic surface: 69.716
 
 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


MMs02864121
PUBCHEM-ZINC02043660