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NCID-ZINC05851122

 MMsINC code: MMs02507906
Type: Neutral
Formula: C19H18N2O7
SMILES:   O1C(CO)C(O)CC1N1C=C(C#CC(=O)c2ccc(OC)cc2)C(=O)NC1=O
InChI:   InChI=1/C19H18N2O7/c1-27-13-5-2-11(3-6-13)14(23)7-4-12-9-21(19(26)20-18(12)25)17-8-15(24)16(10-22)28-17/h2-3,5-6,9,15-17,22,24H,8,10H2,1H3,(H,20,25,26)/t15-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.36 g/mol  logS: -3.36342  SlogP: -0.214792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233914  Sterimol/B1: 3.51277  Sterimol/B2: 3.68629  Sterimol/B3: 4.15181
  Sterimol/B4: 6.62576  Sterimol/L: 19.0913 
 
 Surface and Volume Properties
  Accessible surface: 652.944  Positive charged surface: 416.629  Negative charged surface: 236.315  Volume: 340.125
  Hydrophobic surface: 395.217  Hydrophilic surface: 257.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.