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PUBCHEM-ZINC03132623

 MMsINC code: MMs02999171
Type: Neutral
Formula: C9H16O5
SMILES:   OC(O)CCCC(=O)CCCC(O)=O
InChI:   InChI=1/C9H16O5/c10-7(3-1-5-8(11)12)4-2-6-9(13)14/h8,11-12H,1-6H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=-7.69619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.222 g/mol  logS: 0.35555  SlogP: 0.2914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0336587  Sterimol/B1: 2.5154  Sterimol/B2: 3.1691  Sterimol/B3: 3.21685
  Sterimol/B4: 3.21931  Sterimol/L: 16.4807 
 
 Surface and Volume Properties
  Accessible surface: 443.116  Positive charged surface: 309.958  Negative charged surface: 133.158  Volume: 193.375
  Hydrophobic surface: 214.606  Hydrophilic surface: 228.51
 
 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


MMs02999172
PUBCHEM-ZINC03132623