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IBS-ZINC04027939

 MMsINC code: MMs01875421
Type: Neutral
Formula: C24H19NO5
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(Oc1ccc(cc1OC)C(O)CC)cc2
InChI:   InChI=1/C24H19NO5/c1-3-17(26)13-8-10-18(20(12-13)28-2)29-19-11-9-16-21-22(19)23(27)14-6-4-5-7-15(14)24(21)30-25-16/h4-12,17,26H,3H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=160.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.418 g/mol  logS: -6.83349  SlogP: 5.379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079102  Sterimol/B1: 3.80735  Sterimol/B2: 3.9055  Sterimol/B3: 5.72314
  Sterimol/B4: 6.16242  Sterimol/L: 19.5743 
 
 Surface and Volume Properties
  Accessible surface: 656.547  Positive charged surface: 401.452  Negative charged surface: 248.849  Volume: 371
  Hydrophobic surface: 517.022  Hydrophilic surface: 139.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.