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SIAL-ZINC04828816

 MMsINC code: MMs03926226
Type: Neutral
Formula: C9H15NO5
SMILES:   OC(=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)

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Potential Energy
Epot(MMFF94)=15.1211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.221 g/mol  logS: 0.33999  SlogP: 1.3264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066513  Sterimol/B1: 3.30065  Sterimol/B2: 3.47651  Sterimol/B3: 3.49666
  Sterimol/B4: 4.77509  Sterimol/L: 15.5599 
 
 Surface and Volume Properties
  Accessible surface: 453.424  Positive charged surface: 306.422  Negative charged surface: 147.002  Volume: 199.75
  Hydrophobic surface: 189.629  Hydrophilic surface: 263.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03926227
SIAL-ZINC04828816