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NCID-ZINC05851111

 MMsINC code: MMs02507903
Type: Neutral
Formula: C19H18N2O6
SMILES:   O1C(CO)C(O)CC1N1C=C(C#CC(=O)c2ccc(cc2)C)C(=O)NC1=O
InChI:   InChI=1/C19H18N2O6/c1-11-2-4-12(5-3-11)14(23)7-6-13-9-21(19(26)20-18(13)25)17-8-15(24)16(10-22)27-17/h2-5,9,15-17,22,24H,8,10H2,1H3,(H,20,25,26)/t15-,16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=67.5531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.361 g/mol  logS: -3.78696  SlogP: 0.085028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249611  Sterimol/B1: 3.04904  Sterimol/B2: 3.71227  Sterimol/B3: 4.9859
  Sterimol/B4: 6.10787  Sterimol/L: 18.3186 
 
 Surface and Volume Properties
  Accessible surface: 622.505  Positive charged surface: 365.438  Negative charged surface: 257.067  Volume: 329.25
  Hydrophobic surface: 367.5  Hydrophilic surface: 255.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.