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IBS-ZINC02109099

 MMsINC code: MMs01787112
Type: Neutral
Formula: C23H28N2O6
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NCCO)=CC=3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C23H28N2O6/c1-13(27)25-17-7-5-14-11-20(29-2)22(30-3)23(31-4)21(14)15-6-8-18(24-9-10-26)19(28)12-16(15)17/h6,8,11-12,17,26H,5,7,9-10H2,1-4H3,(H,24,28)(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.485 g/mol  logS: -3.72193  SlogP: 1.52157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196865  Sterimol/B1: 2.28033  Sterimol/B2: 2.60075  Sterimol/B3: 6.78856
  Sterimol/B4: 9.65961  Sterimol/L: 17.9867 
 
 Surface and Volume Properties
  Accessible surface: 682.573  Positive charged surface: 532  Negative charged surface: 150.573  Volume: 403.125
  Hydrophobic surface: 520.896  Hydrophilic surface: 161.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.