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SIAL-ZINC04828816

 MMsINC code: MMs03926227
Type: Ionized
Formula: C9H13NO5-2
SMILES:   O=C([O-])CCCC(=NO)CCCC(=O)[O-]
InChI:   InChI=1/C9H15NO5/c11-8(12)5-1-3-7(10-15)4-2-6-9(13)14/h15H,1-6H2,(H,11,12)(H,13,14)/p-2

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Potential Energy
Epot(MMFF94)=22.9366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.205 g/mol  logS: -0.18091  SlogP: -1.343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635465  Sterimol/B1: 3.15605  Sterimol/B2: 3.42296  Sterimol/B3: 3.82263
  Sterimol/B4: 4.73722  Sterimol/L: 15.0649 
 
 Surface and Volume Properties
  Accessible surface: 436.942  Positive charged surface: 248.699  Negative charged surface: 188.243  Volume: 195.5
  Hydrophobic surface: 174.032  Hydrophilic surface: 262.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03926226
SIAL-ZINC04828816