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IBS-ZINC02268259

 MMsINC code: MMs01819465
Type: Neutral
Formula: C20H22N2O7
SMILES:   O1C(CC(OCC)=O)=C(C(OCC)=O)C(C(C#N)=C1N)c1cc(OC)c(O)cc1
InChI:   InChI=1/C20H22N2O7/c1-4-27-16(24)9-15-18(20(25)28-5-2)17(12(10-21)19(22)29-15)11-6-7-13(23)14(8-11)26-3/h6-8,17,23H,4-5,9,22H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.403 g/mol  logS: -4.1121  SlogP: 1.97888  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131078  Sterimol/B1: 3.75128  Sterimol/B2: 4.8957  Sterimol/B3: 6.18712
  Sterimol/B4: 6.98448  Sterimol/L: 16.9261 
 
 Surface and Volume Properties
  Accessible surface: 679.528  Positive charged surface: 472.232  Negative charged surface: 207.296  Volume: 367
  Hydrophobic surface: 403.681  Hydrophilic surface: 275.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.