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NCID-ZINC01700903

 MMsINC code: MMs02330505
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-/m0/s1

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Potential Energy
Epot(MMFF94)=25.8636 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: 0.202807  Sterimol/B1: 2.38427  Sterimol/B2: 2.44055  Sterimol/B3: 4.40903
  Sterimol/B4: 6.05567  Sterimol/L: 12.3355 
 
 Surface and Volume Properties
  Accessible surface: 399.817  Positive charged surface: 215.601  Negative charged surface: 134.907  Volume: 192.875
  Hydrophobic surface: 176.282  Hydrophilic surface: 223.535
 
 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


MMs02330506
NCID-ZINC01700903