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MMsINC code: MMs01731607

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

OC(=O)c1ccccc1C(=O)N(C(C)C)C(C)C

InChI:

InChI=1/C14H19NO3/c1-9(2)15(10(3)4)13(16)11-7-5-6-8-12(11)14(17)18/h5-10H,1-4H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4294 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.70326	SlogP: 2.6438	Reactive groups: 0

Topological Properties
Globularity: 0.249528	Sterimol/B1: 2.10692	Sterimol/B2: 4.85021	Sterimol/B3: 5.00143
Sterimol/B4: 6.16812	Sterimol/L: 11.65

Surface and Volume Properties
Accessible surface: 454.386	Positive charged surface: 281.577	Negative charged surface: 172.809	Volume: 251.5
Hydrophobic surface: 292.844	Hydrophilic surface: 161.542

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

MMs01731608
IBS-ZINC00185924