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NCID-ZINC05029942

 MMsINC code: MMs02430375
Type: Neutral
Formula: C10H14O4
SMILES:   OC(=O)C1CCCC(=CCC1)C(O)=O
InChI:   InChI=1/C10H14O4/c11-9(12)7-3-1-4-8(10(13)14)6-2-5-7/h3,8H,1-2,4-6H2,(H,11,12)(H,13,14)/b7-3+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=62.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -0.999  SlogP: 1.6623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.404605  Sterimol/B1: 2.566  Sterimol/B2: 3.65462  Sterimol/B3: 4.01337
  Sterimol/B4: 5.6558  Sterimol/L: 10.3231 
 
 Surface and Volume Properties
  Accessible surface: 374.593  Positive charged surface: 241.671  Negative charged surface: 132.922  Volume: 181.125
  Hydrophobic surface: 183.048  Hydrophilic surface: 191.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02430376
NCID-ZINC05029942