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PUBCHEM-ZINC00185257

 MMsINC code: MMs02637508
Type: Ionized
Formula: C15H20NO4+
SMILES:   o1c2c(ccc(OC)c2)c(C)c1C(OCC[NH+](C)C)=O
InChI:   InChI=1/C15H19NO4/c1-10-12-6-5-11(18-4)9-13(12)20-14(10)15(17)19-8-7-16(2)3/h5-6,9H,7-8H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.328 g/mol  logS: -3.44921  SlogP: 1.05112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048009  Sterimol/B1: 2.01792  Sterimol/B2: 3.37341  Sterimol/B3: 3.37753
  Sterimol/B4: 8.87064  Sterimol/L: 14.3618 
 
 Surface and Volume Properties
  Accessible surface: 544.378  Positive charged surface: 431.215  Negative charged surface: 107.434  Volume: 275.625
  Hydrophobic surface: 450.499  Hydrophilic surface: 93.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02637507
PUBCHEM-ZINC00185257