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NCID-ZINC01670447

 MMsINC code: MMs02306480
Type: Ionized
Formula: C12H16O4-2
SMILES:   O=C([O-])C(CCC(CC=C)C(=O)[O-])CC=C
InChI:   InChI=1/C12H18O4/c1-3-5-9(11(13)14)7-8-10(6-4-2)12(15)16/h3-4,9-10H,1-2,5-8H2,(H,13,14)(H,15,16)/p-2/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -2.02972  SlogP: -0.349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793891  Sterimol/B1: 3.18075  Sterimol/B2: 4.02373  Sterimol/B3: 4.21675
  Sterimol/B4: 4.34758  Sterimol/L: 15.7254 
 
 Surface and Volume Properties
  Accessible surface: 466.607  Positive charged surface: 240.142  Negative charged surface: 226.466  Volume: 224.375
  Hydrophobic surface: 239.415  Hydrophilic surface: 227.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02306479
NCID-ZINC01670447