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PUBCHEM-ZINC03742317

 MMsINC code: MMs03067257
Type: Neutral
Formula: C20H21NO3
SMILES:   O(CC)c1cc(ccc1)-c1[nH]c2c(c1CC(O)=O)c(ccc2C)C
InChI:   InChI=1/C20H21NO3/c1-4-24-15-7-5-6-14(10-15)20-16(11-17(22)23)18-12(2)8-9-13(3)19(18)21-20/h5-10,21H,4,11H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.11281  SlogP: 4.47751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717605  Sterimol/B1: 2.71488  Sterimol/B2: 4.55363  Sterimol/B3: 5.01978
  Sterimol/B4: 7.12563  Sterimol/L: 16.5679 
 
 Surface and Volume Properties
  Accessible surface: 591.599  Positive charged surface: 359.936  Negative charged surface: 227.845  Volume: 319.5
  Hydrophobic surface: 462.198  Hydrophilic surface: 129.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03067258
PUBCHEM-ZINC03742317