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CHEMBRIDGE-ZINC05007690

 MMsINC code: MMs00825287
Type: Neutral
Formula: C13H16O4
SMILES:   OC(=O)C(Cc1cc(ccc1)C)C(C(O)=O)C
InChI:   InChI=1/C13H16O4/c1-8-4-3-5-10(6-8)7-11(13(16)17)9(2)12(14)15/h3-6,9,11H,7H2,1-2H3,(H,14,15)(H,16,17)/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -1.72568  SlogP: 1.95899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10008  Sterimol/B1: 2.75945  Sterimol/B2: 2.85277  Sterimol/B3: 4.02792
  Sterimol/B4: 5.53489  Sterimol/L: 12.8629 
 
 Surface and Volume Properties
  Accessible surface: 446.133  Positive charged surface: 261.351  Negative charged surface: 184.782  Volume: 230.5
  Hydrophobic surface: 282.578  Hydrophilic surface: 163.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00825288
CHEMBRIDGE-ZINC05007690