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NCID-ZINC01700902

 MMsINC code: MMs02330503
Type: Neutral
Formula: C10H16O4
SMILES:   OC(=O)CC1CC(CC(O)=O)C1(C)C
InChI:   InChI=1/C10H16O4/c1-10(2)6(4-8(11)12)3-7(10)5-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=23.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -1.70844  SlogP: 1.5981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202731  Sterimol/B1: 2.24494  Sterimol/B2: 2.36839  Sterimol/B3: 4.65055
  Sterimol/B4: 5.86101  Sterimol/L: 12.3362 
 
 Surface and Volume Properties
  Accessible surface: 395.336  Positive charged surface: 215.09  Negative charged surface: 132.02  Volume: 194.75
  Hydrophobic surface: 174.364  Hydrophilic surface: 220.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02330504
NCID-ZINC01700902