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AURORAFEINCHEMIE-ZINC01280245

 MMsINC code: MMs00448259
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)=169.19 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: 0.226762  Sterimol/B1: 3.07915  Sterimol/B2: 3.90647  Sterimol/B3: 5.4102
  Sterimol/B4: 7.5029  Sterimol/L: 13.8074 
 
 Surface and Volume Properties
  Accessible surface: 556.921  Positive charged surface: 478.962  Negative charged surface: 77.9589  Volume: 345.875
  Hydrophobic surface: 460.371  Hydrophilic surface: 96.55
 
 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.