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IBS-ZINC04026907

 MMsINC code: MMs01875131
Type: Neutral
Formula: C24H23NO6
SMILES:   O(CC(=O)c1ccc(O)c(CNC(Cc2ccccc2)C(O)=O)c1O)c1ccccc1
InChI:   InChI=1/C24H23NO6/c26-21-12-11-18(22(27)15-31-17-9-5-2-6-10-17)23(28)19(21)14-25-20(24(29)30)13-16-7-3-1-4-8-16/h1-12,20,25-26,28H,13-15H2,(H,29,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.449 g/mol  logS: -4.37632  SlogP: 3.41137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294159  Sterimol/B1: 2.40388  Sterimol/B2: 3.32713  Sterimol/B3: 3.40115
  Sterimol/B4: 9.93586  Sterimol/L: 19.6089 
 
 Surface and Volume Properties
  Accessible surface: 690.971  Positive charged surface: 407.06  Negative charged surface: 283.911  Volume: 394.875
  Hydrophobic surface: 513.26  Hydrophilic surface: 177.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.