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PUBCHEM-ZINC05166735

 MMsINC code: MMs03219128
Type: Ionized
Formula: C19H22NO6+
SMILES:   O1c2c(OC1)cc1c(C3C4[NH+](CC=C4C(O)C(OC)C3OC(=O)C)C1)c2
InChI:   InChI=1/C19H21NO6/c1-9(21)26-18-15-12-6-14-13(24-8-25-14)5-10(12)7-20-4-3-11(16(15)20)17(22)19(18)23-2/h3,5-6,15-19,22H,4,7-8H2,1-2H3/p+1/t15-,16+,17+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.386 g/mol  logS: -2.41419  SlogP: -0.2064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207967  Sterimol/B1: 2.28306  Sterimol/B2: 2.56297  Sterimol/B3: 6.79452
  Sterimol/B4: 9.34738  Sterimol/L: 13.9958 
 
 Surface and Volume Properties
  Accessible surface: 568.184  Positive charged surface: 428.969  Negative charged surface: 139.214  Volume: 327.625
  Hydrophobic surface: 403.099  Hydrophilic surface: 165.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03219127
PUBCHEM-ZINC05166735