MMsINC Database Search


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MMsINC code: MMs01224945

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)c1cc(C)c(cc1)C)CC(=O)Nc1ccccc1

InChI:

InChI=1/C17H17NO3/c1-12-8-9-14(10-13(12)2)17(20)21-11-16(19)18-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0069 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.71088	SlogP: 3.09894	Reactive groups: 0

Topological Properties
Globularity: 0.0122299	Sterimol/B1: 2.48609	Sterimol/B2: 2.53209	Sterimol/B3: 2.92702
Sterimol/B4: 5.98113	Sterimol/L: 17.8053

Surface and Volume Properties
Accessible surface: 554.732	Positive charged surface: 323.839	Negative charged surface: 230.893	Volume: 279.625
Hydrophobic surface: 470.663	Hydrophilic surface: 84.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.