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PUBCHEM-ZINC02002073

 MMsINC code: MMs02844040
Type: Ionized
Formula: C20H24NO7+
SMILES:   O1c2c(C(=O)C(O)C1c1cc(O)c(O)cc1)c(O)cc(O)c2C[NH+](CC)CC
InChI:   InChI=1/C20H23NO7/c1-3-21(4-2)9-11-13(23)8-15(25)16-17(26)18(27)19(28-20(11)16)10-5-6-12(22)14(24)7-10/h5-8,18-19,22-25,27H,3-4,9H2,1-2H3/p+1/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.412 g/mol  logS: -2.50805  SlogP: 0.9729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111906  Sterimol/B1: 2.57714  Sterimol/B2: 4.01358  Sterimol/B3: 6.17348
  Sterimol/B4: 7.71966  Sterimol/L: 15.1058 
 
 Surface and Volume Properties
  Accessible surface: 622.246  Positive charged surface: 426.621  Negative charged surface: 195.625  Volume: 357.75
  Hydrophobic surface: 358.351  Hydrophilic surface: 263.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02844039
PUBCHEM-ZINC02002073