MMsINC Database Search


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MMsINC code: MMs00594308

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(CC)c1ccccc1NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H17NO3/c1-3-20-15-7-5-4-6-14(15)17-16(18)12-8-10-13(19-2)11-9-12/h4-11H,3H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0573 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.78284	SlogP: 3.3462	Reactive groups: 0

Topological Properties
Globularity: 0.0209778	Sterimol/B1: 2.16066	Sterimol/B2: 2.39268	Sterimol/B3: 3.24083
Sterimol/B4: 8.86889	Sterimol/L: 15.6424

Surface and Volume Properties
Accessible surface: 529.874	Positive charged surface: 353.447	Negative charged surface: 176.427	Volume: 268.75
Hydrophobic surface: 459.185	Hydrophilic surface: 70.689

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.