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NCID-ZINC01721252

 MMsINC code: MMs02346098
Type: Neutral
Formula: C8H12O4
SMILES:   OC(=O)CCC(C(=O)C)C(=O)C
InChI:   InChI=1/C8H12O4/c1-5(9)7(6(2)10)3-4-8(11)12/h7H,3-4H2,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.93386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.10397  SlogP: 0.6454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101115  Sterimol/B1: 2.4173  Sterimol/B2: 2.9631  Sterimol/B3: 3.30202
  Sterimol/B4: 5.93497  Sterimol/L: 11.7198 
 
 Surface and Volume Properties
  Accessible surface: 367.809  Positive charged surface: 215.24  Negative charged surface: 152.568  Volume: 162
  Hydrophobic surface: 207.837  Hydrophilic surface: 159.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02346099
NCID-ZINC01721252


MMs02346100
NCID-ZINC01721252


MMs02346103
NCID-ZINC01721252


MMs02346101
NCID-ZINC01721252


MMs02346102
NCID-ZINC01721252