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MMsINC code: MMs00832721

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O1C=C(C(=O)c2c1c(CN(C)C)c(O)cc2)c1ccccc1

InChI:

InChI=1/C18H17NO3/c1-19(2)10-14-16(20)9-8-13-17(21)15(11-22-18(13)14)12-6-4-3-5-7-12/h3-9,11,20H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9703 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.76878	SlogP: 3.3364	Reactive groups: 1

Topological Properties
Globularity: 0.0438126	Sterimol/B1: 2.14059	Sterimol/B2: 2.91064	Sterimol/B3: 3.34588
Sterimol/B4: 7.56477	Sterimol/L: 15.5335

Surface and Volume Properties
Accessible surface: 527.621	Positive charged surface: 348.531	Negative charged surface: 179.09	Volume: 288.375
Hydrophobic surface: 450.292	Hydrophilic surface: 77.329

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

MMs00832722
CHEMDIV-ZINC00101465