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IBS-ZINC04085382

 MMsINC code: MMs01879565
Type: Neutral
Formula: C24H21NO6
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CC(=O)NCc2cc3OCOc3cc2)C1=O
InChI:   InChI=1/C24H21NO6/c1-12-10-28-22-14(3)23-17(7-16(12)22)13(2)18(24(27)31-23)8-21(26)25-9-15-4-5-19-20(6-15)30-11-29-19/h4-7,10H,8-9,11H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.433 g/mol  logS: -6.65475  SlogP: 4.44374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237852  Sterimol/B1: 1.969  Sterimol/B2: 2.90513  Sterimol/B3: 3.71721
  Sterimol/B4: 8.07183  Sterimol/L: 21.7114 
 
 Surface and Volume Properties
  Accessible surface: 694.172  Positive charged surface: 430.675  Negative charged surface: 257.691  Volume: 384.25
  Hydrophobic surface: 541.573  Hydrophilic surface: 152.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.