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PUBCHEM-ZINC03756822

 MMsINC code: MMs03071433
Type: Ionized
Formula: C20H18NO3-
SMILES:   O(C)c1cc(ccc1)-c1nc2c(cccc2C(C)C)c(c1)C(=O)[O-]
InChI:   InChI=1/C20H19NO3/c1-12(2)15-8-5-9-16-17(20(22)23)11-18(21-19(15)16)13-6-4-7-14(10-13)24-3/h4-12H,1-3H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.368 g/mol  logS: -5.83974  SlogP: 3.3973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594247  Sterimol/B1: 2.33905  Sterimol/B2: 2.64444  Sterimol/B3: 4.94176
  Sterimol/B4: 9.7624  Sterimol/L: 14.763 
 
 Surface and Volume Properties
  Accessible surface: 572.916  Positive charged surface: 336.558  Negative charged surface: 226.128  Volume: 316.625
  Hydrophobic surface: 432.729  Hydrophilic surface: 140.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03071432
PUBCHEM-ZINC03756822