MMsINC Database Search


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MMsINC code: MMs02642400

Type: Tautomer
Formula: C₁₇H₁₇NO₃

SMILES:

Oc1cc(C)c(cc1\N=C/c1ccc(cc1)C(OC)=O)C

InChI:

InChI=1/C17H17NO3/c1-11-8-15(16(19)9-12(11)2)18-10-13-4-6-14(7-5-13)17(20)21-3/h4-10,19H,1-3H3/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.861 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.27724	SlogP: 3.54624	Reactive groups: 0

Topological Properties
Globularity: 0.156808	Sterimol/B1: 2.20967	Sterimol/B2: 2.9523	Sterimol/B3: 6.03684
Sterimol/B4: 7.25712	Sterimol/L: 14.1378

Surface and Volume Properties
Accessible surface: 515.86	Positive charged surface: 349.391	Negative charged surface: 166.469	Volume: 277.625
Hydrophobic surface: 399.55	Hydrophilic surface: 116.31

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:

MMs02642399
PUBCHEM-ZINC00226294