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PUBCHEM-ZINC03746158

 MMsINC code: MMs03068256
Type: Neutral
Formula: C21H23NO3
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CC(O)=O
InChI:   InChI=1/C21H23NO3/c1-21(2,3)14-8-9-18-16(11-14)17(12-19(23)24)20(22-18)13-6-5-7-15(10-13)25-4/h5-11,22H,12H2,1-4H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -6.17079  SlogP: 4.76807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472558  Sterimol/B1: 2.98674  Sterimol/B2: 3.397  Sterimol/B3: 3.97586
  Sterimol/B4: 7.4252  Sterimol/L: 17.4637 
 
 Surface and Volume Properties
  Accessible surface: 608.324  Positive charged surface: 390.376  Negative charged surface: 214.112  Volume: 340.5
  Hydrophobic surface: 441.209  Hydrophilic surface: 167.115
 
 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


MMs03068257
PUBCHEM-ZINC03746158