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PUBCHEM-ZINC06030843

 MMsINC code: MMs03503349
Type: Neutral
Formula: C12H20O4
SMILES:   O1C(CCCCCC(O)C(O)\C=C\C1=O)C
InChI:   InChI=1/C12H20O4/c1-9-5-3-2-4-6-10(13)11(14)7-8-12(15)16-9/h7-11,13-14H,2-6H2,1H3/b8-7+/t9-,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=98.6934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -1.8978  SlogP: 1.1602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282279  Sterimol/B1: 2.40945  Sterimol/B2: 4.18526  Sterimol/B3: 4.78283
  Sterimol/B4: 5.80749  Sterimol/L: 10.0162 
 
 Surface and Volume Properties
  Accessible surface: 406.615  Positive charged surface: 296.313  Negative charged surface: 110.301  Volume: 222.875
  Hydrophobic surface: 244.985  Hydrophilic surface: 161.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.