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CHEMBLOCK-ZINC03624371

 MMsINC code: MMs00538690
Type: Neutral
Formula: C16H18N2O7
SMILES:   O=C1NC(=O)N(C=C1)C(OC(COC(=O)c1ccccc1)CO)CO
InChI:   InChI=1/C16H18N2O7/c19-8-12(10-24-15(22)11-4-2-1-3-5-11)25-14(9-20)18-7-6-13(21)17-16(18)23/h1-7,12,14,19-20H,8-10H2,(H,17,21,23)/t12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=76.7856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.327 g/mol  logS: -2.10142  SlogP: -0.3952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136335  Sterimol/B1: 3.99658  Sterimol/B2: 4.32531  Sterimol/B3: 4.45315
  Sterimol/B4: 6.61976  Sterimol/L: 15.3028 
 
 Surface and Volume Properties
  Accessible surface: 582.198  Positive charged surface: 381.963  Negative charged surface: 200.236  Volume: 308.625
  Hydrophobic surface: 372.045  Hydrophilic surface: 210.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.