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PUBCHEM-ZINC03756470

 MMsINC code: MMs03071164
Type: Neutral
Formula: C20H19NO3
SMILES:   O(C)c1ccc(cc1-c1nc2c(cc(cc2C)C)c(c1)C(O)=O)C
InChI:   InChI=1/C20H19NO3/c1-11-5-6-18(24-4)16(8-11)17-10-15(20(22)23)14-9-12(2)7-13(3)19(14)21-17/h5-10H,1-4H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -5.49669  SlogP: 4.53386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115261  Sterimol/B1: 2.39226  Sterimol/B2: 2.51333  Sterimol/B3: 4.56356
  Sterimol/B4: 7.8203  Sterimol/L: 15.4812 
 
 Surface and Volume Properties
  Accessible surface: 561.484  Positive charged surface: 354.145  Negative charged surface: 196.437  Volume: 315.625
  Hydrophobic surface: 456.308  Hydrophilic surface: 105.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03071165
PUBCHEM-ZINC03756470