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MICROSOURCE-ZINC03978346

 MMsINC code: MMs02188997
Type: Ionized
Formula: C18H21NO5
SMILES:   O1c2c(OC1)cc1C34C([NH+](CC3[O-])Cc1c2OC)CC(OC)C=C4
InChI:   InChI=1/C18H20NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15H,5,7-9H2,1-2H3/q-1/p+1/t10-,14+,15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -2.1873  SlogP: 0.4828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240738  Sterimol/B1: 2.1961  Sterimol/B2: 4.08408  Sterimol/B3: 5.77636
  Sterimol/B4: 7.06462  Sterimol/L: 14.1581 
 
 Surface and Volume Properties
  Accessible surface: 538.316  Positive charged surface: 449.611  Negative charged surface: 88.7055  Volume: 304
  Hydrophobic surface: 417.218  Hydrophilic surface: 121.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02188996
MICROSOURCE-ZINC03978346