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NCID-ZINC05662761

 MMsINC code: MMs02483755
Type: Neutral
Formula: C14H20N2O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1(C#N)C(OC)=CC(=O)N(C)C1O
InChI:   InChI=1/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9+,10+,11+,12+,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=124.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.319 g/mol  logS: 0.04156  SlogP: -3.61402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217661  Sterimol/B1: 2.00423  Sterimol/B2: 3.10064  Sterimol/B3: 5.42041
  Sterimol/B4: 8.34999  Sterimol/L: 12.9059 
 
 Surface and Volume Properties
  Accessible surface: 555.821  Positive charged surface: 421.75  Negative charged surface: 134.071  Volume: 301.875
  Hydrophobic surface: 281.39  Hydrophilic surface: 274.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.