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NCID-ZINC05956022

 MMsINC code: MMs02513316
Type: Neutral
Formula: C15H16N2O7
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(Oc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C15H16N2O7/c18-7-10-11(19)12(20)14(24-10)17-6-9(13(21)16-15(17)22)23-8-4-2-1-3-5-8/h1-6,10-12,14,18-20H,7H2,(H,16,21,22)/t10-,11+,12+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.3 g/mol  logS: -1.69039  SlogP: -1.1024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143155  Sterimol/B1: 2.89629  Sterimol/B2: 4.38412  Sterimol/B3: 4.8102
  Sterimol/B4: 6.42613  Sterimol/L: 13.6622 
 
 Surface and Volume Properties
  Accessible surface: 527.216  Positive charged surface: 323.432  Negative charged surface: 203.784  Volume: 282.5
  Hydrophobic surface: 284.621  Hydrophilic surface: 242.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.