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IBS-ZINC06624598

 MMsINC code: MMs01958721
Type: Neutral
Formula: C23H25NO6
SMILES:   O1c2c(ccc(O)c2C)C(C)=C(CCC(=O)N(CC(O)c2ccc(O)cc2)C)C1=O
InChI:   InChI=1/C23H25NO6/c1-13-17-8-10-19(26)14(2)22(17)30-23(29)18(13)9-11-21(28)24(3)12-20(27)15-4-6-16(25)7-5-15/h4-8,10,20,25-27H,9,11-12H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -3.94334  SlogP: 3.16642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433439  Sterimol/B1: 2.12693  Sterimol/B2: 3.43776  Sterimol/B3: 4.20334
  Sterimol/B4: 6.66872  Sterimol/L: 21.7762 
 
 Surface and Volume Properties
  Accessible surface: 687.458  Positive charged surface: 430.327  Negative charged surface: 257.132  Volume: 388.75
  Hydrophobic surface: 492.245  Hydrophilic surface: 195.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.