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PUBCHEM-ZINC03756821

 MMsINC code: MMs03071430
Type: Neutral
Formula: C20H19NO3
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2C(C)C)c(c1)C(O)=O
InChI:   InChI=1/C20H19NO3/c1-12(2)15-5-4-6-16-17(20(22)23)11-18(21-19(15)16)13-7-9-14(24-3)10-8-13/h4-12H,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -5.57929  SlogP: 4.732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345514  Sterimol/B1: 2.37111  Sterimol/B2: 2.57137  Sterimol/B3: 4.87682
  Sterimol/B4: 9.78658  Sterimol/L: 16.0164 
 
 Surface and Volume Properties
  Accessible surface: 570.958  Positive charged surface: 355.344  Negative charged surface: 204.793  Volume: 317.25
  Hydrophobic surface: 417.45  Hydrophilic surface: 153.508
 
 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


MMs03071431
PUBCHEM-ZINC03756821