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MMsINC code: MMs01189211

Type: Ionized
Formula: C₂₀H₁₈NO₄-

SMILES:

O(CC=C)c1c2cc(n(c2ccc1)Cc1cc(OC)ccc1)C(=O)[O-]

InChI:

InChI=1/C20H19NO4/c1-3-10-25-19-9-5-8-17-16(19)12-18(20(22)23)21(17)13-14-6-4-7-15(11-14)24-2/h3-9,11-12H,1,10,13H2,2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8308 kcal/mol

Physical Properties
Molecular Weight: 336.367 g/mol	logS: -4.31645	SlogP: 2.8929	Reactive groups: 0

Topological Properties
Globularity: 0.167094	Sterimol/B1: 2.51298	Sterimol/B2: 3.63362	Sterimol/B3: 5.7374
Sterimol/B4: 9.27346	Sterimol/L: 15.3055

Surface and Volume Properties
Accessible surface: 601.507	Positive charged surface: 352.424	Negative charged surface: 243.705	Volume: 329.125
Hydrophobic surface: 445.719	Hydrophilic surface: 155.788

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

search links for this molecule:

Parent related molecule:

MMs01189210
COMGENEX-ZINC06705464