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MAYBRIDGE-ZINC02145456

 MMsINC code: MMs02158464
Type: Neutral
Formula: C10H16O6
SMILES:   OC(=O)C(C(CC(O)=O)(C)C)CCC(O)=O
InChI:   InChI=1/C10H16O6/c1-10(2,5-8(13)14)6(9(15)16)3-4-7(11)12/h6H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=50.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.232 g/mol  logS: -0.53236  SlogP: 1.0529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120231  Sterimol/B1: 1.969  Sterimol/B2: 3.42889  Sterimol/B3: 4.67181
  Sterimol/B4: 5.07707  Sterimol/L: 13.9847 
 
 Surface and Volume Properties
  Accessible surface: 416.281  Positive charged surface: 263.984  Negative charged surface: 152.297  Volume: 206
  Hydrophobic surface: 134.918  Hydrophilic surface: 281.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02158465
MAYBRIDGE-ZINC02145456