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NCID-ZINC01764734

 MMsINC code: MMs02369140
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)C(C(CC)c1ccccc1)C(O)=O
InChI:   InChI=1/C12H14O4/c1-2-9(8-6-4-3-5-7-8)10(11(13)14)12(15)16/h3-7,9-10H,2H2,1H3,(H,13,14)(H,15,16)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -2.19851  SlogP: 1.9656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240364  Sterimol/B1: 2.46659  Sterimol/B2: 3.25643  Sterimol/B3: 4.3577
  Sterimol/B4: 7.98714  Sterimol/L: 12.0443 
 
 Surface and Volume Properties
  Accessible surface: 422.691  Positive charged surface: 250.245  Negative charged surface: 172.446  Volume: 209.125
  Hydrophobic surface: 243.517  Hydrophilic surface: 179.174
 
 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


MMs02369141
NCID-ZINC01764734