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PUBCHEM-ZINC03746074

 MMsINC code: MMs03068200
Type: Neutral
Formula: C21H23NO3
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(O)=O
InChI:   InChI=1/C21H23NO3/c1-4-13(2)14-8-9-19-17(11-14)18(12-20(23)24)21(22-19)15-6-5-7-16(10-15)25-3/h5-11,13,22H,4,12H2,1-3H3,(H,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -6.17079  SlogP: 4.98407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396125  Sterimol/B1: 2.51751  Sterimol/B2: 4.28826  Sterimol/B3: 5.10278
  Sterimol/B4: 5.64519  Sterimol/L: 18.2814 
 
 Surface and Volume Properties
  Accessible surface: 606.01  Positive charged surface: 401.545  Negative charged surface: 200.642  Volume: 340.75
  Hydrophobic surface: 451.748  Hydrophilic surface: 154.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03068201
PUBCHEM-ZINC03746074