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NCID-ZINC01579464

 MMsINC code: MMs02237263
Type: Ionized
Formula: C17H20NO4+
SMILES:   O1c2c(C=CC1=O)c(OCC[NH+](CC)CC)c1c(occ1)c2
InChI:   InChI=1/C17H19NO4/c1-3-18(4-2)8-10-21-17-12-5-6-16(19)22-15(12)11-14-13(17)7-9-20-14/h5-7,9,11H,3-4,8,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.35 g/mol  logS: -4.79463  SlogP: 1.6685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871333  Sterimol/B1: 2.31919  Sterimol/B2: 2.8804  Sterimol/B3: 5.09889
  Sterimol/B4: 8.75311  Sterimol/L: 13.8384 
 
 Surface and Volume Properties
  Accessible surface: 536.414  Positive charged surface: 335.427  Negative charged surface: 196.066  Volume: 297.125
  Hydrophobic surface: 398.493  Hydrophilic surface: 137.921
 
 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:


MMs02237262
NCID-ZINC01579464