MMsINC Database Search


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MMsINC code: MMs00067741

Type: Tautomer
Formula: C₁₆H₁₉NO₃

SMILES:

O1c2cc(ccc2OC1)\C=C/C(=O)NC1CCCCC1

InChI:

InChI=1/C16H19NO3/c18-16(17-13-4-2-1-3-5-13)9-7-12-6-8-14-15(10-12)20-11-19-14/h6-10,13H,1-5,11H2,(H,17,18)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7698 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -3.46307	SlogP: 2.8774	Reactive groups: 0

Topological Properties
Globularity: 0.0836	Sterimol/B1: 2.54743	Sterimol/B2: 4.60094	Sterimol/B3: 4.74562
Sterimol/B4: 4.77589	Sterimol/L: 14.9968

Surface and Volume Properties
Accessible surface: 518.356	Positive charged surface: 374.608	Negative charged surface: 143.748	Volume: 268.375
Hydrophobic surface: 437.987	Hydrophilic surface: 80.369

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

search links for this molecule:

Parent related molecule:

MMs00067740
ASINEX-ZINC00064306