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NCID-ZINC01713897

 MMsINC code: MMs02340282
Type: Neutral
Formula: C11H12O5
SMILES:   O(C)c1cc(O)c(cc1)C(=O)CCC(O)=O
InChI:   InChI=1/C11H12O5/c1-16-7-2-3-8(10(13)6-7)9(12)4-5-11(14)15/h2-3,6,13H,4-5H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.212 g/mol  logS: -1.1379  SlogP: 1.4483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165548  Sterimol/B1: 2.40022  Sterimol/B2: 2.47039  Sterimol/B3: 2.4753
  Sterimol/B4: 6.14694  Sterimol/L: 15.0657 
 
 Surface and Volume Properties
  Accessible surface: 435.648  Positive charged surface: 290.332  Negative charged surface: 145.316  Volume: 203.25
  Hydrophobic surface: 255.803  Hydrophilic surface: 179.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02340283
NCID-ZINC01713897