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NANOSIN-ZINC04661302

 MMsINC code: MMs02209078
Type: Neutral
Formula: C12H18O5
SMILES:   OC(=O)CCC(C(=O)C)(CCC(O)=O)CC=C
InChI:   InChI=1/C12H18O5/c1-3-6-12(9(2)13,7-4-10(14)15)8-5-11(16)17/h3H,1,4-8H2,2H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=32.0038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.271 g/mol  logS: -0.7244  SlogP: 1.8675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1629  Sterimol/B1: 2.24049  Sterimol/B2: 3.57466  Sterimol/B3: 4.11161
  Sterimol/B4: 8.25782  Sterimol/L: 13.9902 
 
 Surface and Volume Properties
  Accessible surface: 449.456  Positive charged surface: 255.282  Negative charged surface: 194.174  Volume: 233.125
  Hydrophobic surface: 192.165  Hydrophilic surface: 257.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02209079
NANOSIN-ZINC04661302