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IBS-ZINC04084704

 MMsINC code: MMs01879300
Type: Neutral
Formula: C23H23NO6
SMILES:   O1CCCC1CNC(=O)COc1cc2OC(=O)C=C(c2cc1)c1ccc(OC)cc1
InChI:   InChI=1/C23H23NO6/c1-27-16-6-4-15(5-7-16)20-12-23(26)30-21-11-17(8-9-19(20)21)29-14-22(25)24-13-18-3-2-10-28-18/h4-9,11-12,18H,2-3,10,13-14H2,1H3,(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -5.51684  SlogP: 2.53719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232704  Sterimol/B1: 2.38655  Sterimol/B2: 2.91607  Sterimol/B3: 4.0355
  Sterimol/B4: 11.0729  Sterimol/L: 19.7752 
 
 Surface and Volume Properties
  Accessible surface: 719.557  Positive charged surface: 491.109  Negative charged surface: 228.448  Volume: 382.375
  Hydrophobic surface: 572.698  Hydrophilic surface: 146.859
 
 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.