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NCID-ZINC05179398

 MMsINC code: MMs02445830
Type: Neutral
Formula: C8H12O4
SMILES:   O1C(CCC1=O)CCC(OC)=O
InChI:   InChI=1/C8H12O4/c1-11-7(9)4-2-6-3-5-8(10)12-6/h6H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.7231  SlogP: 0.6452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0566596  Sterimol/B1: 2.69997  Sterimol/B2: 3.24545  Sterimol/B3: 3.29412
  Sterimol/B4: 3.9674  Sterimol/L: 13.0942 
 
 Surface and Volume Properties
  Accessible surface: 379.702  Positive charged surface: 274.533  Negative charged surface: 105.169  Volume: 162
  Hydrophobic surface: 268.574  Hydrophilic surface: 111.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.