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NCID-ZINC05053216

 MMsINC code: MMs02434511
Type: Ionized
Formula: C24H32NO5+
SMILES:   O1c2c(OC1)cc1CC[NH+]3C4(C(c1c2)C(OC(=O)CC(C)(C)C)C(OC)=C4)CC
C3
InChI:   InChI=1/C24H31NO5/c1-23(2,3)13-20(26)30-22-19(27-4)12-24-7-5-8-25(24)9-6-15-10-17-18(29-14-28-17)11-16(15)21(22)24/h10-12,21-22H,5-9,13-14H2,1-4H3/p+1/t21-,22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.522 g/mol  logS: -4.76335  SlogP: 2.36437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.286285  Sterimol/B1: 4.38164  Sterimol/B2: 4.56995  Sterimol/B3: 5.01388
  Sterimol/B4: 8.61914  Sterimol/L: 13.4879 
 
 Surface and Volume Properties
  Accessible surface: 654.985  Positive charged surface: 507.956  Negative charged surface: 147.029  Volume: 409.375
  Hydrophobic surface: 512.569  Hydrophilic surface: 142.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02434510
NCID-ZINC05053216