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MMsINC code: MMs02738211

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)NC(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9369 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.90842	SlogP: 3.5801	Reactive groups: 0

Topological Properties
Globularity: 0.241562	Sterimol/B1: 2.3186	Sterimol/B2: 4.44982	Sterimol/B3: 6.62707
Sterimol/B4: 7.33805	Sterimol/L: 11.9305

Surface and Volume Properties
Accessible surface: 513.719	Positive charged surface: 315.501	Negative charged surface: 197.166	Volume: 292.25
Hydrophobic surface: 395.337	Hydrophilic surface: 118.382

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02738212
PUBCHEM-ZINC00786494