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CHEMBRIDGE-ZINC02825329

 MMsINC code: MMs00720909
Type: Ionized
Formula: C15H26NO3+
SMILES:   O(CCOCC[NH2+]C(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/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -2.22702  SlogP: 1.4525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125263  Sterimol/B1: 2.38006  Sterimol/B2: 3.05481  Sterimol/B3: 5.56304
  Sterimol/B4: 7.13824  Sterimol/L: 14.9184 
 
 Surface and Volume Properties
  Accessible surface: 575.286  Positive charged surface: 459.849  Negative charged surface: 115.437  Volume: 293.625
  Hydrophobic surface: 508.55  Hydrophilic surface: 66.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00720908
CHEMBRIDGE-ZINC02825329