MMsINC Database Search


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MMsINC code: MMs02834914

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C)c1cc(NC(=O)\C=C\c2ccccc2)ccc1OC

InChI:

InChI=1/C17H17NO3/c1-20-15-10-9-14(12-16(15)21-2)18-17(19)11-8-13-6-4-3-5-7-13/h3-12H,1-2H3,(H,18,19)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0658 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.96145	SlogP: 3.3557	Reactive groups: 0

Topological Properties
Globularity: 0.0157208	Sterimol/B1: 2.07207	Sterimol/B2: 2.50088	Sterimol/B3: 3.05665
Sterimol/B4: 7.49595	Sterimol/L: 18.1146

Surface and Volume Properties
Accessible surface: 554.109	Positive charged surface: 364.017	Negative charged surface: 190.092	Volume: 282
Hydrophobic surface: 489.433	Hydrophilic surface: 64.676

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

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Ions/Tautomers related molecules: no related molecules available.