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APOLLO-ZINC03830725

 MMsINC code: MMs00056116
Type: Neutral
Formula: C9H11FN2O5
SMILES:   FC1=CN(C2OC(C)C(O)C2O)C(=O)NC1=O
InChI:   InChI=1/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5+,6+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.194 g/mol  logS: -0.79064  SlogP: -1.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168658  Sterimol/B1: 2.5665  Sterimol/B2: 3.34779  Sterimol/B3: 4.19994
  Sterimol/B4: 5.25181  Sterimol/L: 12.3392 
 
 Surface and Volume Properties
  Accessible surface: 398.811  Positive charged surface: 252.365  Negative charged surface: 146.445  Volume: 193.375
  Hydrophobic surface: 198.06  Hydrophilic surface: 200.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.