MMsINC Database Search


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MMsINC code: MMs01394082

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(CCOc1ccc(NC(=O)C)cc1)c1ccccc1C

InChI:

InChI=1/C17H19NO3/c1-13-5-3-4-6-17(13)21-12-11-20-16-9-7-15(8-10-16)18-14(2)19/h3-10H,11-12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3369 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.6499	SlogP: 3.41122	Reactive groups: 0

Topological Properties
Globularity: 0.0369155	Sterimol/B1: 2.10963	Sterimol/B2: 2.30936	Sterimol/B3: 4.3556
Sterimol/B4: 6.20584	Sterimol/L: 19.09

Surface and Volume Properties
Accessible surface: 566.879	Positive charged surface: 362.66	Negative charged surface: 204.219	Volume: 288.625
Hydrophobic surface: 510.428	Hydrophilic surface: 56.451

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.