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IBS-ZINC02159267

 MMsINC code: MMs01797342
Type: Neutral
Formula: C21H30NO4+
SMILES:   O1c2c3C4(CC1(OC)C(O)CC4)CCC1[N+](CCc(cc2OC)c13)(C)C
InChI:   InChI=1/C21H30NO4/c1-22(2)10-7-13-11-15(24-3)19-18-17(13)14(22)5-8-20(18)9-6-16(23)21(12-20,25-4)26-19/h11,14,16,23H,5-10,12H2,1-4H3/q+1/t14-,16-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.474 g/mol  logS: -2.64616  SlogP: 2.77577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155572  Sterimol/B1: 2.53968  Sterimol/B2: 3.75934  Sterimol/B3: 5.50894
  Sterimol/B4: 7.6717  Sterimol/L: 14.3363 
 
 Surface and Volume Properties
  Accessible surface: 546.759  Positive charged surface: 474.622  Negative charged surface: 72.1369  Volume: 346.75
  Hydrophobic surface: 461.652  Hydrophilic surface: 85.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.