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IBS-ZINC02092623

 MMsINC code: MMs01782674
Type: Neutral
Formula: C24H25NO6
SMILES:   O1c2c(ccc(OC(=O)C(NC(OCc3ccccc3)=O)CCC)c2C)C(=CC1=O)C
InChI:   InChI=1/C24H25NO6/c1-4-8-19(25-24(28)29-14-17-9-6-5-7-10-17)23(27)30-20-12-11-18-15(2)13-21(26)31-22(18)16(20)3/h5-7,9-13,19H,4,8,14H2,1-3H3,(H,25,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.465 g/mol  logS: -6.66952  SlogP: 4.58422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666661  Sterimol/B1: 2.05441  Sterimol/B2: 4.12248  Sterimol/B3: 5.00427
  Sterimol/B4: 10.3327  Sterimol/L: 19.7875 
 
 Surface and Volume Properties
  Accessible surface: 729.522  Positive charged surface: 443.784  Negative charged surface: 285.738  Volume: 402.875
  Hydrophobic surface: 566.39  Hydrophilic surface: 163.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.