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CHEMDIV-ZINC06721558

 MMsINC code: MMs01001186
Type: Neutral
Formula: C20H21NO3
SMILES:   O(CCCn1cc(c2c1cccc2)C(O)=O)c1cc(ccc1C)C
InChI:   InChI=1/C20H21NO3/c1-14-8-9-15(2)19(12-14)24-11-5-10-21-13-17(20(22)23)16-6-3-4-7-18(16)21/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -4.21907  SlogP: 4.69184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114685  Sterimol/B1: 2.25965  Sterimol/B2: 4.33791  Sterimol/B3: 6.07478
  Sterimol/B4: 7.39635  Sterimol/L: 17.1249 
 
 Surface and Volume Properties
  Accessible surface: 618.411  Positive charged surface: 375.085  Negative charged surface: 237.294  Volume: 325.75
  Hydrophobic surface: 511.665  Hydrophilic surface: 106.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01001187
CHEMDIV-ZINC06721558