MMsINC Database Search


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MMsINC code: MMs01581209

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1ccc(NC(=O)\C=C\c2cc(OC)ccc2)cc1O

InChI:

InChI=1/C17H17NO4/c1-21-14-5-3-4-12(10-14)6-9-17(20)18-13-7-8-16(22-2)15(19)11-13/h3-11,19H,1-2H3,(H,18,20)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3619 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.5995	SlogP: 3.0613	Reactive groups: 0

Topological Properties
Globularity: 0.0125645	Sterimol/B1: 2.5995	Sterimol/B2: 3.32436	Sterimol/B3: 3.50224
Sterimol/B4: 5.01489	Sterimol/L: 20.3964

Surface and Volume Properties
Accessible surface: 571.87	Positive charged surface: 379.83	Negative charged surface: 192.04	Volume: 289.875
Hydrophobic surface: 457.264	Hydrophilic surface: 114.606

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.