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LOPAC-ZINC03871853

 MMsINC code: MMs02125941
Type: Neutral
Formula: C10H14O5
SMILES:   O1C2CCC1C(C(O)=O)(C)C2(C(O)=O)C
InChI:   InChI=1/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=77.9114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.217 g/mol  logS: -0.34258  SlogP: 0.7294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.572586  Sterimol/B1: 1.98735  Sterimol/B2: 3.45376  Sterimol/B3: 4.86231
  Sterimol/B4: 5.33441  Sterimol/L: 9.71345 
 
 Surface and Volume Properties
  Accessible surface: 360.016  Positive charged surface: 234.362  Negative charged surface: 125.654  Volume: 184.5
  Hydrophobic surface: 173.631  Hydrophilic surface: 186.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02125942
LOPAC-ZINC03871853