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CHEMBRIDGE-ZINC00490380

 MMsINC code: MMs00630196
Type: Ionized
Formula: C17H18NO4+
SMILES:   O1c2c(-c3c(cc(OC)cc3)C1=O)ccc(O)c2C[NH+](C)C
InChI:   InChI=1/C17H17NO4/c1-18(2)9-14-15(19)7-6-12-11-5-4-10(21-3)8-13(11)17(20)22-16(12)14/h4-8,19H,9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.334 g/mol  logS: -4.22705  SlogP: 1.5113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035239  Sterimol/B1: 1.969  Sterimol/B2: 4.26092  Sterimol/B3: 4.73191
  Sterimol/B4: 5.81884  Sterimol/L: 17.1015 
 
 Surface and Volume Properties
  Accessible surface: 529.745  Positive charged surface: 392.002  Negative charged surface: 127.476  Volume: 287.125
  Hydrophobic surface: 387.724  Hydrophilic surface: 142.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00630195
CHEMBRIDGE-ZINC00490380