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NCID-ZINC05956033

 MMsINC code: MMs02513322
Type: Neutral
Formula: C17H20N2O7
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(OCCc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C17H20N2O7/c20-9-12-13(21)14(22)16(26-12)19-8-11(15(23)18-17(19)24)25-7-6-10-4-2-1-3-5-10/h1-5,8,12-14,16,20-22H,6-7,9H2,(H,18,23,24)/t12-,13+,14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=107.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.354 g/mol  logS: -1.78743  SlogP: -0.92213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093228  Sterimol/B1: 3.4745  Sterimol/B2: 3.87755  Sterimol/B3: 4.13785
  Sterimol/B4: 7.4092  Sterimol/L: 14.1338 
 
 Surface and Volume Properties
  Accessible surface: 568.84  Positive charged surface: 377.511  Negative charged surface: 191.33  Volume: 319.25
  Hydrophobic surface: 329.309  Hydrophilic surface: 239.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.