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PUBCHEM-ZINC03601682

 MMsINC code: MMs03019048
Type: Ionized
Formula: C13H18NO2-
SMILES:   O=C([O-])C(C)c1ccc(NCCCC)cc1
InChI:   InChI=1/C13H19NO2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13(15)16/h5-8,10,14H,3-4,9H2,1-2H3,(H,15,16)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.292 g/mol  logS: -2.71863  SlogP: 1.752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444512  Sterimol/B1: 3.46046  Sterimol/B2: 3.51586  Sterimol/B3: 4.22402
  Sterimol/B4: 4.37975  Sterimol/L: 15.8756 
 
 Surface and Volume Properties
  Accessible surface: 483.897  Positive charged surface: 312.706  Negative charged surface: 171.191  Volume: 233.875
  Hydrophobic surface: 345.11  Hydrophilic surface: 138.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03019047
PUBCHEM-ZINC03601682