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PUBCHEM-ZINC03748228

 MMsINC code: MMs03068737
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1-c1n[nH]c(c1)C(O)=O)C(C)(C)C
InChI:   InChI=1/C21H22N2O3/c1-21(2,3)15-9-10-19(26-13-14-7-5-4-6-8-14)16(11-15)17-12-18(20(24)25)23-22-17/h4-12H,13H2,1-3H3,(H,22,23)(H,24,25)

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Potential Energy
Epot(MMFF94)=89.1202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -6.17628  SlogP: 4.9178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638793  Sterimol/B1: 2.47986  Sterimol/B2: 3.62372  Sterimol/B3: 3.62459
  Sterimol/B4: 8.74057  Sterimol/L: 16.1846 
 
 Surface and Volume Properties
  Accessible surface: 624.116  Positive charged surface: 381.676  Negative charged surface: 242.44  Volume: 346.625
  Hydrophobic surface: 406.581  Hydrophilic surface: 217.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03068738
PUBCHEM-ZINC03748228