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PUBCHEM-ZINC02981136

 MMsINC code: MMs02973365
Type: Neutral
Formula: C13H22N2O3
SMILES:   O(CCOCCNCCN)c1ccc(OC)cc1
InChI:   InChI=1/C13H22N2O3/c1-16-12-2-4-13(5-3-12)18-11-10-17-9-8-15-7-6-14/h2-5,15H,6-11,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.33 g/mol  logS: -1.08658  SlogP: 0.6389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700169  Sterimol/B1: 2.65416  Sterimol/B2: 3.28327  Sterimol/B3: 4.79194
  Sterimol/B4: 6.57056  Sterimol/L: 17.1473 
 
 Surface and Volume Properties
  Accessible surface: 562.722  Positive charged surface: 463.914  Negative charged surface: 98.808  Volume: 264.25
  Hydrophobic surface: 464.264  Hydrophilic surface: 98.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02973366
PUBCHEM-ZINC02981136