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PUBCHEM-ZINC02737977

 MMsINC code: MMs02913915
Type: Neutral
Formula: C20H19NO3
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cc(cc2)C)c(C(O)=O)c1C
InChI:   InChI=1/C20H19NO3/c1-4-24-15-8-6-14(7-9-15)19-13(3)18(20(22)23)16-11-12(2)5-10-17(16)21-19/h5-11H,4H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -5.34998  SlogP: 4.61554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224923  Sterimol/B1: 2.71806  Sterimol/B2: 3.19831  Sterimol/B3: 4.44597
  Sterimol/B4: 5.75289  Sterimol/L: 18.2952 
 
 Surface and Volume Properties
  Accessible surface: 585.008  Positive charged surface: 343.2  Negative charged surface: 233.111  Volume: 313.5
  Hydrophobic surface: 455.199  Hydrophilic surface: 129.809
 
 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


MMs02913916
PUBCHEM-ZINC02737977