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NCID-ZINC01590919

 MMsINC code: MMs02245732
Type: Neutral
Formula: C20H18N2O6
SMILES:   O=C1N(C(C(=O)NC(C(OC)=O)c2ccccc2)CO)C(=O)c2c1cccc2
InChI:   InChI=1/C20H18N2O6/c1-28-20(27)16(12-7-3-2-4-8-12)21-17(24)15(11-23)22-18(25)13-9-5-6-10-14(13)19(22)26/h2-10,15-16,23H,11H2,1H3,(H,21,24)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.372 g/mol  logS: -4.08083  SlogP: 0.7695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972163  Sterimol/B1: 2.04412  Sterimol/B2: 4.20153  Sterimol/B3: 4.21529
  Sterimol/B4: 8.96702  Sterimol/L: 17.6147 
 
 Surface and Volume Properties
  Accessible surface: 639.924  Positive charged surface: 395.661  Negative charged surface: 244.263  Volume: 343.875
  Hydrophobic surface: 492.828  Hydrophilic surface: 147.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.