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TIMTEC-ZINC01082620

 MMsINC code: MMs03946982
Type: Neutral
Formula: C14H14N2O9
SMILES:   O1C2C(OC(=O)C2OC(=O)C)C(OC(=O)C)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C14H14N2O9/c1-5(17)22-10-8-9(11(13(20)25-8)23-6(2)18)24-12(10)16-4-3-7(19)15-14(16)21/h3-4,8-12H,1-2H3,(H,15,19,21)/t8-,9-,10+,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=27.9233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.271 g/mol  logS: -1.86734  SlogP: -1.4344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105544  Sterimol/B1: 2.20128  Sterimol/B2: 3.94363  Sterimol/B3: 3.95603
  Sterimol/B4: 10.2174  Sterimol/L: 14.6194 
 
 Surface and Volume Properties
  Accessible surface: 554.642  Positive charged surface: 300.166  Negative charged surface: 254.476  Volume: 282.125
  Hydrophobic surface: 288.133  Hydrophilic surface: 266.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.