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NCID-ZINC01579767

 MMsINC code: MMs02237519
Type: Ionized
Formula: C21H24NO5+
SMILES:   O1c2c3c(ccc2OC1)C(C1[NH+](CCc2cc(OC)c(OC)cc12)C3)CO
InChI:   InChI=1/C21H23NO5/c1-24-18-7-12-5-6-22-9-15-13(3-4-17-21(15)27-11-26-17)16(10-23)20(22)14(12)8-19(18)25-2/h3-4,7-8,16,20,23H,5-6,9-11H2,1-2H3/p+1/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.425 g/mol  logS: -3.09546  SlogP: 1.56617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721051  Sterimol/B1: 3.7577  Sterimol/B2: 3.88639  Sterimol/B3: 4.00036
  Sterimol/B4: 6.75928  Sterimol/L: 17.4236 
 
 Surface and Volume Properties
  Accessible surface: 601.528  Positive charged surface: 485.345  Negative charged surface: 116.182  Volume: 349.75
  Hydrophobic surface: 489.144  Hydrophilic surface: 112.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02237518
NCID-ZINC01579767