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IBS-ZINC02110554

 MMsINC code: MMs01787419
Type: Ionized
Formula: C23H28NO6+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)CCc1cc(OC)c(O)cc1)c2OC
InChI:   InChI=1/C23H27NO6/c1-24-9-8-15-11-20-22(30-13-29-20)23(28-3)21(15)17(24)12-16(25)6-4-14-5-7-18(26)19(10-14)27-2/h5,7,10-11,17,26H,4,6,8-9,12-13H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.478 g/mol  logS: -3.03428  SlogP: 1.93744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.239611  Sterimol/B1: 3.94362  Sterimol/B2: 4.79802  Sterimol/B3: 5.57921
  Sterimol/B4: 8.30981  Sterimol/L: 15.4796 
 
 Surface and Volume Properties
  Accessible surface: 627.683  Positive charged surface: 496.033  Negative charged surface: 131.65  Volume: 396.875
  Hydrophobic surface: 500.647  Hydrophilic surface: 127.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01787418
IBS-ZINC02110554