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NCID-ZINC05030296

 MMsINC code: MMs02430490
Type: Ionized
Formula: C10H11O5-
SMILES:   O1C2(C)C(C)C(=C)C(OC2=O)(C[O-])C1=O
InChI:   InChI=1/C10H11O5/c1-5-6(2)10(4-11)8(13)14-9(5,3)7(12)15-10/h5H,2,4H2,1,3H3/q-1/t5-,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=86.3396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.193 g/mol  logS: -1.49026  SlogP: 0.2203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241853  Sterimol/B1: 2.48324  Sterimol/B2: 3.77311  Sterimol/B3: 4.05777
  Sterimol/B4: 6.02306  Sterimol/L: 10.0683 
 
 Surface and Volume Properties
  Accessible surface: 368.619  Positive charged surface: 176.967  Negative charged surface: 191.652  Volume: 185.375
  Hydrophobic surface: 155.139  Hydrophilic surface: 213.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  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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Parent related molecule:


MMs02430489
NCID-ZINC05030296