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NCID-ZINC05030296

 MMsINC code: MMs02430489
Type: Neutral
Formula: C10H12O5
SMILES:   O1C2(C)C(C)C(=C)C(OC2=O)(CO)C1=O
InChI:   InChI=1/C10H12O5/c1-5-6(2)10(4-11)8(13)14-9(5,3)7(12)15-10/h5,11H,2,4H2,1,3H3/t5-,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=83.7224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.201 g/mol  logS: -1.41874  SlogP: -0.2179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202741  Sterimol/B1: 2.70703  Sterimol/B2: 3.2761  Sterimol/B3: 4.24362
  Sterimol/B4: 5.75007  Sterimol/L: 10.4734 
 
 Surface and Volume Properties
  Accessible surface: 369.738  Positive charged surface: 210.576  Negative charged surface: 159.162  Volume: 186
  Hydrophobic surface: 155.566  Hydrophilic surface: 214.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02430490
NCID-ZINC05030296