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NCID-ZINC01761992

 MMsINC code: MMs02367881
Type: Neutral
Formula: C11H12O4
SMILES:   OC(=O)C(CC(O)=O)c1ccccc1C
InChI:   InChI=1/C11H12O4/c1-7-4-2-3-5-8(7)9(11(14)15)6-10(12)13/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -1.64199  SlogP: 1.63792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200207  Sterimol/B1: 2.06534  Sterimol/B2: 3.35527  Sterimol/B3: 4.19283
  Sterimol/B4: 6.65623  Sterimol/L: 12.0063 
 
 Surface and Volume Properties
  Accessible surface: 396.308  Positive charged surface: 236.819  Negative charged surface: 159.489  Volume: 193.375
  Hydrophobic surface: 235.086  Hydrophilic surface: 161.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02367882
NCID-ZINC01761992