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NCID-ZINC01709240

 MMsINC code: MMs02336892
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+/m1/s1

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Potential Energy
Epot(MMFF94)=85.8182 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: 0.227854  Sterimol/B1: 2.56272  Sterimol/B2: 3.46066  Sterimol/B3: 4.12129
  Sterimol/B4: 5.78604  Sterimol/L: 10.1492 
 
 Surface and Volume Properties
  Accessible surface: 366.113  Positive charged surface: 177.63  Negative charged surface: 188.482  Volume: 185.625
  Hydrophobic surface: 155.486  Hydrophilic surface: 210.627
 
 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:


MMs02336891
NCID-ZINC01709240