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MDPI-ZINC04265920

 MMsINC code: MMs02185446
Type: Neutral
Formula: C10H8N2O6
SMILES:   O1CC1c1cc(C2OC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H8N2O6/c13-11(14)7-2-8(12(15)16)6(10-4-18-10)1-5(7)9-3-17-9/h1-2,9-10H,3-4H2/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.182 g/mol  logS: -3.49542  SlogP: 1.8366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0798019  Sterimol/B1: 3.14516  Sterimol/B2: 3.1946  Sterimol/B3: 3.19512
  Sterimol/B4: 5.84178  Sterimol/L: 11.8442 
 
 Surface and Volume Properties
  Accessible surface: 410.193  Positive charged surface: 168.762  Negative charged surface: 241.431  Volume: 199.625
  Hydrophobic surface: 236.236  Hydrophilic surface: 173.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.