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IBS-ZINC01832915

 MMsINC code: MMs01778206
Type: Neutral
Formula: C23H30NO6+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(O)c1cc(OC)c(OC)cc1)c2OC
InChI:   InChI=1/C23H30NO6/c1-24(2)9-8-15-11-20-22(30-13-29-20)23(28-5)21(15)16(24)12-17(25)14-6-7-18(26-3)19(10-14)27-4/h6-7,10-11,16-17,25H,8-9,12-13H2,1-5H3/q+1/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=258.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.494 g/mol  logS: -3.18319  SlogP: 3.42937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171225  Sterimol/B1: 3.29654  Sterimol/B2: 3.81244  Sterimol/B3: 4.75371
  Sterimol/B4: 7.48052  Sterimol/L: 16.2611 
 
 Surface and Volume Properties
  Accessible surface: 637.958  Positive charged surface: 525.607  Negative charged surface: 112.351  Volume: 394.125
  Hydrophobic surface: 527.298  Hydrophilic surface: 110.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.