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MAYBRIDGE-ZINC04321963

 MMsINC code: MMs02165365
Type: Neutral
Formula: C10H16O4
SMILES:   OC(=O)C1CC(C)C(CC1C(O)=O)C
InChI:   InChI=1/C10H16O4/c1-5-3-7(9(11)12)8(10(13)14)4-6(5)2/h5-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=22.4954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -1.70844  SlogP: 1.454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250978  Sterimol/B1: 3.08371  Sterimol/B2: 3.82025  Sterimol/B3: 3.93827
  Sterimol/B4: 5.04731  Sterimol/L: 10.5416 
 
 Surface and Volume Properties
  Accessible surface: 376.603  Positive charged surface: 257.492  Negative charged surface: 119.11  Volume: 189.25
  Hydrophobic surface: 187.486  Hydrophilic surface: 189.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02165366
MAYBRIDGE-ZINC04321963