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ENAMINE-ZINC03301234

 MMsINC code: MMs01358715
Type: Neutral
Formula: C20H17O3-
SMILES:   O=C/1c2c(CC\C\1=C\c1ccc(cc1)C(=O)[O-])c(cc(c2)C)C
InChI:   InChI=1/C20H18O3/c1-12-9-13(2)17-8-7-16(19(21)18(17)10-12)11-14-3-5-15(6-4-14)20(22)23/h3-6,9-11H,7-8H2,1-2H3,(H,22,23)/p-1/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.353 g/mol  logS: -5.53003  SlogP: 2.87941  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0537569  Sterimol/B1: 3.13503  Sterimol/B2: 3.56964  Sterimol/B3: 3.78506
  Sterimol/B4: 6.26195  Sterimol/L: 17.2799 
 
 Surface and Volume Properties
  Accessible surface: 558.685  Positive charged surface: 304.715  Negative charged surface: 253.971  Volume: 303.25
  Hydrophobic surface: 435.026  Hydrophilic surface: 123.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01358716
ENAMINE-ZINC03301234