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NCID-ZINC01581094

 MMsINC code: MMs02238539
Type: Neutral
Formula: C8H12O4
SMILES:   OC1CC(CC(O)=O)C(=O)CC1
InChI:   InChI=1/C8H12O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h5-6,9H,1-4H2,(H,11,12)/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: 0.21211  SlogP: 0.1912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104488  Sterimol/B1: 2.56724  Sterimol/B2: 3.2434  Sterimol/B3: 3.41391
  Sterimol/B4: 4.39649  Sterimol/L: 11.4225 
 
 Surface and Volume Properties
  Accessible surface: 345.186  Positive charged surface: 233.394  Negative charged surface: 111.791  Volume: 157.25
  Hydrophobic surface: 180.014  Hydrophilic surface: 165.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02238540
NCID-ZINC01581094