MMsINC Database Search


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MMsINC code: MMs01246733

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1C)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C17H17NO3/c1-12-7-3-5-9-14(12)17(20)21-11-16(19)18-15-10-6-4-8-13(15)2/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)=92.6918 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.39743	SlogP: 3.09894	Reactive groups: 0

Topological Properties
Globularity: 0.0156729	Sterimol/B1: 2.09708	Sterimol/B2: 2.77634	Sterimol/B3: 2.95544
Sterimol/B4: 6.80508	Sterimol/L: 16.7511

Surface and Volume Properties
Accessible surface: 544.375	Positive charged surface: 323.308	Negative charged surface: 221.067	Volume: 279.875
Hydrophobic surface: 480.147	Hydrophilic surface: 64.228

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.