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IBS-ZINC02099719

 MMsINC code: MMs01784675
Type: Neutral
Formula: C22H29NO5
SMILES:   O(C)c1cc(OC)ccc1CCC(NC(=O)Cc1cc(OC)c(OC)cc1)C
InChI:   InChI=1/C22H29NO5/c1-15(6-8-17-9-10-18(25-2)14-20(17)27-4)23-22(24)13-16-7-11-19(26-3)21(12-16)28-5/h7,9-12,14-15H,6,8,13H2,1-5H3,(H,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.476 g/mol  logS: -4.15235  SlogP: 3.40094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863521  Sterimol/B1: 2.11439  Sterimol/B2: 3.59381  Sterimol/B3: 5.85844
  Sterimol/B4: 8.88724  Sterimol/L: 21.6314 
 
 Surface and Volume Properties
  Accessible surface: 728.639  Positive charged surface: 578.281  Negative charged surface: 150.358  Volume: 388.125
  Hydrophobic surface: 646.651  Hydrophilic surface: 81.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.