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PUBCHEM-ZINC03759813

 MMsINC code: MMs03072948
Type: Neutral
Formula: C20H21NO3
SMILES:   O(CC)c1ccc(cc1)-c1[nH]c2c(cc(cc2)CC)c1CC(O)=O
InChI:   InChI=1/C20H21NO3/c1-3-13-5-10-18-16(11-13)17(12-19(22)23)20(21-18)14-6-8-15(9-7-14)24-4-2/h5-11,21H,3-4,12H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.46756  SlogP: 4.42304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445035  Sterimol/B1: 3.07113  Sterimol/B2: 3.67632  Sterimol/B3: 4.7559
  Sterimol/B4: 5.61654  Sterimol/L: 18.7581 
 
 Surface and Volume Properties
  Accessible surface: 607.812  Positive charged surface: 386.856  Negative charged surface: 217.43  Volume: 323.75
  Hydrophobic surface: 444.353  Hydrophilic surface: 163.459
 
 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


MMs03072949
PUBCHEM-ZINC03759813