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PUBCHEM-ZINC06754972

 MMsINC code: MMs03851350
Type: Neutral
Formula: C12H19NO7
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C[N+](=O)[O-])(C)C
InChI:   InChI=1/C12H19NO7/c1-11(2)17-7-6(5-13(14)15)16-10-9(8(7)18-11)19-12(3,4)20-10/h6-10H,5H2,1-4H3/t6-,7+,8+,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=86.7391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.284 g/mol  logS: -2.81246  SlogP: 0.6596  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.218784  Sterimol/B1: 2.25706  Sterimol/B2: 3.99361  Sterimol/B3: 5.56373
  Sterimol/B4: 6.80421  Sterimol/L: 12.2819 
 
 Surface and Volume Properties
  Accessible surface: 474.698  Positive charged surface: 283.027  Negative charged surface: 191.671  Volume: 250.125
  Hydrophobic surface: 269.629  Hydrophilic surface: 205.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.