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PUBCHEM-ZINC03756821

 MMsINC code: MMs03071431
Type: Ionized
Formula: C20H18NO3-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7845 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: 0.0501114  Sterimol/B1: 2.34229  Sterimol/B2: 2.64593  Sterimol/B3: 4.94515
  Sterimol/B4: 9.41024  Sterimol/L: 16.2033 
 
 Surface and Volume Properties
  Accessible surface: 575.224  Positive charged surface: 338.835  Negative charged surface: 226.807  Volume: 317.125
  Hydrophobic surface: 437.097  Hydrophilic surface: 138.127
 
 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:


MMs03071430
PUBCHEM-ZINC03756821