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CHEMBRIDGE-ZINC05009762

 MMsINC code: MMs00825837
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)C(Cc1ccccc1C)CC(O)=O
InChI:   InChI=1/C12H14O4/c1-8-4-2-3-5-9(8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.52391  SlogP: 1.71299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126093  Sterimol/B1: 2.25153  Sterimol/B2: 3.06279  Sterimol/B3: 3.6963
  Sterimol/B4: 6.43062  Sterimol/L: 13.0223 
 
 Surface and Volume Properties
  Accessible surface: 416.542  Positive charged surface: 251.894  Negative charged surface: 164.647  Volume: 209.625
  Hydrophobic surface: 266.189  Hydrophilic surface: 150.353
 
 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


MMs00825838
CHEMBRIDGE-ZINC05009762