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MMsINC code: MMs01289182

Type: Tautomer
Formula: C₁₅H₁₉NO₃

SMILES:

OC(=O)c1ccccc1C(=O)N(C)C1CCCCC1

InChI:

InChI=1/C15H19NO3/c1-16(11-7-3-2-4-8-11)14(17)12-9-5-6-10-13(12)15(18)19/h5-6,9-11H,2-4,7-8H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1182 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.86556	SlogP: 2.7895	Reactive groups: 0

Topological Properties
Globularity: 0.0775248	Sterimol/B1: 2.18973	Sterimol/B2: 3.52431	Sterimol/B3: 4.61222
Sterimol/B4: 6.32258	Sterimol/L: 14.2425

Surface and Volume Properties
Accessible surface: 479.719	Positive charged surface: 329.074	Negative charged surface: 150.645	Volume: 257
Hydrophobic surface: 377.823	Hydrophilic surface: 101.896

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:

MMs01289181
ENAMINE-ZINC03042613