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NCID-ZINC01714668

 MMsINC code: MMs02340778
Type: Neutral
Formula: C10H16O4
SMILES:   OC(=O)CCC(=C(C)C)CCC(O)=O
InChI:   InChI=1/C10H16O4/c1-7(2)8(3-5-9(11)12)4-6-10(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=14.5129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -0.90342  SlogP: 2.0524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144077  Sterimol/B1: 2.4881  Sterimol/B2: 2.50346  Sterimol/B3: 3.47388
  Sterimol/B4: 6.86751  Sterimol/L: 11.3774 
 
 Surface and Volume Properties
  Accessible surface: 412.381  Positive charged surface: 252.251  Negative charged surface: 160.13  Volume: 197.625
  Hydrophobic surface: 209.579  Hydrophilic surface: 202.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02340779
NCID-ZINC01714668