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MMsINC code: MMs02566658

Type: Tautomer
Formula: C₂₀H₁₉NO₃

SMILES:

O1c2c(cc(cc2)C)/C(=N/CCCC(O)=O)/C=C1c1ccccc1

InChI:

InChI=1/C20H19NO3/c1-14-9-10-18-16(12-14)17(21-11-5-8-20(22)23)13-19(24-18)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)=105.548 kcal/mol

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

Topological Properties
Globularity: 0.0501894	Sterimol/B1: 2.45078	Sterimol/B2: 2.68001	Sterimol/B3: 3.57783
Sterimol/B4: 9.41469	Sterimol/L: 16.9651

Surface and Volume Properties
Accessible surface: 591.412	Positive charged surface: 349.218	Negative charged surface: 242.194	Volume: 316.75
Hydrophobic surface: 474.11	Hydrophilic surface: 117.302

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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Parent related molecule:

MMs02566657
OTAVA-ZINC01916604