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CHEMBLOCK-ZINC02040094

 MMsINC code: MMs00529283
Type: Neutral
Formula: C14H18N2O7
SMILES:   O(C(OC(C)C)=O)c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(CC)C
InChI:   InChI=1/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.305 g/mol  logS: -5.74887  SlogP: 3.9403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127955  Sterimol/B1: 2.38281  Sterimol/B2: 3.10723  Sterimol/B3: 5.69171
  Sterimol/B4: 8.11213  Sterimol/L: 14.5226 
 
 Surface and Volume Properties
  Accessible surface: 525.132  Positive charged surface: 263.722  Negative charged surface: 261.41  Volume: 286
  Hydrophobic surface: 279.003  Hydrophilic surface: 246.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.