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ASINEX-ZINC04839523

 MMsINC code: MMs00377096
Type: Neutral
Formula: C20H24O4
SMILES:   OC(=O)c1cc(cc2c1cc(cc2C(O)=O)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C20H24O4/c1-19(2,3)11-7-13-14(15(9-11)17(21)22)8-12(20(4,5)6)10-16(13)18(23)24/h7-10H,1-6H3,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.408 g/mol  logS: -7.24072  SlogP: 4.8312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671844  Sterimol/B1: 2.37307  Sterimol/B2: 4.87841  Sterimol/B3: 5.42759
  Sterimol/B4: 7.2987  Sterimol/L: 14.6169 
 
 Surface and Volume Properties
  Accessible surface: 564.759  Positive charged surface: 361.643  Negative charged surface: 192.045  Volume: 325.875
  Hydrophobic surface: 297.153  Hydrophilic surface: 267.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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


MMs00377097
ASINEX-ZINC04839523