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NCID-ZINC05082760

 MMsINC code: MMs02438174
Type: Neutral
Formula: C10H14O4
SMILES:   OC(=O)C(\C=C/CC)(CC=C)C(O)=O
InChI:   InChI=1/C10H14O4/c1-3-5-7-10(6-4-2,8(11)12)9(13)14/h4-5,7H,2-3,6H2,1H3,(H,11,12)(H,13,14)/b7-5-

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Potential Energy
Epot(MMFF94)=60.6319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.87361  SlogP: 1.6843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202819  Sterimol/B1: 3.19061  Sterimol/B2: 4.23751  Sterimol/B3: 4.34416
  Sterimol/B4: 4.62265  Sterimol/L: 11.8038 
 
 Surface and Volume Properties
  Accessible surface: 390.454  Positive charged surface: 241.482  Negative charged surface: 148.971  Volume: 190.625
  Hydrophobic surface: 187.162  Hydrophilic surface: 203.292
 
 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


MMs02438175
NCID-ZINC05082760