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NCID-ZINC01646081

 MMsINC code: MMs02286724
Type: Neutral
Formula: C20H20O4
SMILES:   OC(=O)c1c2CCCc2ccc1CC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H20O4/c21-19(22)16(11-13-5-2-1-3-6-13)12-15-10-9-14-7-4-8-17(14)18(15)20(23)24/h1-3,5-6,9-10,16H,4,7-8,11-12H2,(H,21,22)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.376 g/mol  logS: -4.33202  SlogP: 3.35938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115927  Sterimol/B1: 2.23004  Sterimol/B2: 4.33661  Sterimol/B3: 4.9517
  Sterimol/B4: 5.4555  Sterimol/L: 15.4169 
 
 Surface and Volume Properties
  Accessible surface: 555.891  Positive charged surface: 339.899  Negative charged surface: 215.992  Volume: 313.875
  Hydrophobic surface: 424.372  Hydrophilic surface: 131.519
 
 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


MMs02286725
NCID-ZINC01646081