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ENAMINE-ZINC05798236

 MMsINC code: MMs01640500
Type: Neutral
Formula: C20H18NO3-
SMILES:   o1c2c(nc1/C(=C/c1ccc(cc1)C(C)C)/CC(=O)[O-])cccc2
InChI:   InChI=1/C20H19NO3/c1-13(2)15-9-7-14(8-10-15)11-16(12-19(22)23)20-21-17-5-3-4-6-18(17)24-20/h3-11,13H,12H2,1-2H3,(H,22,23)/p-1/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.368 g/mol  logS: -5.74615  SlogP: 3.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04369  Sterimol/B1: 3.23649  Sterimol/B2: 4.03416  Sterimol/B3: 4.76627
  Sterimol/B4: 5.29745  Sterimol/L: 18.2562 
 
 Surface and Volume Properties
  Accessible surface: 595.44  Positive charged surface: 343.021  Negative charged surface: 252.419  Volume: 317.5
  Hydrophobic surface: 450.839  Hydrophilic surface: 144.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01640501
ENAMINE-ZINC05798236