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MMsINC code: MMs00769545

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C(\Nc1ccc(OC)cc1)/C

InChI:

InChI=1/C18H19NO3/c1-13(19-15-6-10-17(22-3)11-7-15)12-18(20)14-4-8-16(21-2)9-5-14/h4-12,19H,1-3H3/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.364 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.96008	SlogP: 3.9024	Reactive groups: 1

Topological Properties
Globularity: 0.0774924	Sterimol/B1: 2.10295	Sterimol/B2: 2.58235	Sterimol/B3: 5.50104
Sterimol/B4: 6.92758	Sterimol/L: 18.8225

Surface and Volume Properties
Accessible surface: 566.32	Positive charged surface: 381.062	Negative charged surface: 185.257	Volume: 298.625
Hydrophobic surface: 510.499	Hydrophilic surface: 55.821

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00769546
CHEMBRIDGE-ZINC04457030