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OTAVA-ZINC06073705

 MMsINC code: MMs02604929
Type: Neutral
Formula: C20H24N2O11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1Oc1ccc([N+](=O)
[O-])cc1
InChI:   InChI=1/C20H24N2O11/c1-10(23)21-17-19(31-13(4)26)18(30-12(3)25)16(9-29-11(2)24)33-20(17)32-15-7-5-14(6-8-15)22(27)28/h5-8,16-20H,9H2,1-4H3,(H,21,23)/t16-,17+,18+,19-,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.415 g/mol  logS: -3.82422  SlogP: 0.6297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206485  Sterimol/B1: 2.14269  Sterimol/B2: 2.60163  Sterimol/B3: 7.60142
  Sterimol/B4: 9.39638  Sterimol/L: 16.9081 
 
 Surface and Volume Properties
  Accessible surface: 713.358  Positive charged surface: 383.261  Negative charged surface: 330.098  Volume: 400
  Hydrophobic surface: 495.056  Hydrophilic surface: 218.302
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.