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CHEMBRIDGE-ZINC02845692

 MMsINC code: MMs00725738
Type: Ionized
Formula: C15H25N2O4+
SMILES:   O(C)c1cc(OC)c(OC)cc1C(=O)NCCC[NH+](C)C
InChI:   InChI=1/C15H24N2O4/c1-17(2)8-6-7-16-15(18)11-9-13(20-4)14(21-5)10-12(11)19-3/h9-10H,6-8H2,1-5H3,(H,16,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.375 g/mol  logS: -1.75742  SlogP: -0.0232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418265  Sterimol/B1: 2.3077  Sterimol/B2: 4.53424  Sterimol/B3: 4.62092
  Sterimol/B4: 7.15324  Sterimol/L: 17.6963 
 
 Surface and Volume Properties
  Accessible surface: 594.581  Positive charged surface: 537.233  Negative charged surface: 57.3478  Volume: 304.5
  Hydrophobic surface: 486.646  Hydrophilic surface: 107.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00725737
CHEMBRIDGE-ZINC02845692