MMsINC Database Search


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MMsINC code: MMs00500183

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

OC(=O)CC(NC(=O)c1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H23NO3/c1-20(2,3)16-11-9-14(10-12-16)17(13-18(22)23)21-19(24)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5938 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.19625	SlogP: 4.0254	Reactive groups: 0

Topological Properties
Globularity: 0.0753308	Sterimol/B1: 3.35431	Sterimol/B2: 3.84703	Sterimol/B3: 4.83741
Sterimol/B4: 6.73502	Sterimol/L: 16.73

Surface and Volume Properties
Accessible surface: 587.206	Positive charged surface: 352.613	Negative charged surface: 234.594	Volume: 328.75
Hydrophobic surface: 424.71	Hydrophilic surface: 162.496

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00500184
CHEMBLOCK-ZINC00118173