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MMsINC code: MMs02563735

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O1c2cc(ccc2/C(=N\CCCC(O)=O)/C=C1c1ccccc1)C

InChI:

InChI=1/C20H19NO3/c1-14-9-10-16-17(21-11-5-8-20(22)23)13-18(24-19(16)12-14)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,22,23)/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7934 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.19671	SlogP: 4.08242	Reactive groups: 0

Topological Properties
Globularity: 0.0355289	Sterimol/B1: 3.01466	Sterimol/B2: 3.07786	Sterimol/B3: 3.90702
Sterimol/B4: 10.5921	Sterimol/L: 16.3263

Surface and Volume Properties
Accessible surface: 603.359	Positive charged surface: 364	Negative charged surface: 239.359	Volume: 315.875
Hydrophobic surface: 491.887	Hydrophilic surface: 111.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02563736
OTAVA-ZINC01792106