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IFLAB-ZINC02539693

 MMsINC code: MMs01992481
Type: Neutral
Formula: C14H18N2O8
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=117.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.304 g/mol  logS: -1.97001  SlogP: -1.0827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934289  Sterimol/B1: 2.16964  Sterimol/B2: 2.8678  Sterimol/B3: 3.44373
  Sterimol/B4: 10.8247  Sterimol/L: 14.8235 
 
 Surface and Volume Properties
  Accessible surface: 552.715  Positive charged surface: 328.096  Negative charged surface: 224.619  Volume: 287.625
  Hydrophobic surface: 303.238  Hydrophilic surface: 249.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.