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NCID-ZINC05851129

 MMsINC code: MMs02507908
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)=78.1912 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: 0.0247029  Sterimol/B1: 3.00664  Sterimol/B2: 3.79647  Sterimol/B3: 4.14847
  Sterimol/B4: 6.80179  Sterimol/L: 18.7406 
 
 Surface and Volume Properties
  Accessible surface: 641.094  Positive charged surface: 401.141  Negative charged surface: 239.953  Volume: 340.375
  Hydrophobic surface: 375.528  Hydrophilic surface: 265.566
 
 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.