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NCID-ZINC01689907

 MMsINC code: MMs02322309
Type: Neutral
Formula: C19H20O4
SMILES:   OC(=O)C(C(C)c1ccccc1)(CC(O)=O)c1ccccc1C
InChI:   InChI=1/C19H20O4/c1-13-8-6-7-11-16(13)19(18(22)23,12-17(20)21)14(2)15-9-4-3-5-10-15/h3-11,14H,12H2,1-2H3,(H,20,21)(H,22,23)/t14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.365 g/mol  logS: -3.86114  SlogP: 3.59582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295307  Sterimol/B1: 2.06248  Sterimol/B2: 4.32823  Sterimol/B3: 5.94987
  Sterimol/B4: 6.58954  Sterimol/L: 14.0945 
 
 Surface and Volume Properties
  Accessible surface: 499.495  Positive charged surface: 286.967  Negative charged surface: 212.528  Volume: 297.25
  Hydrophobic surface: 365.684  Hydrophilic surface: 133.811
 
 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


MMs02322310
NCID-ZINC01689907