MMsINC Database Search


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MMsINC code: MMs00603587

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(C)c1cc(NC(=O)COc2ccccc2)ccc1OC

InChI:

InChI=1/C16H17NO4/c1-19-14-9-8-12(10-15(14)20-2)17-16(18)11-21-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.726 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.53245	SlogP: 2.7213	Reactive groups: 0

Topological Properties
Globularity: 0.0172511	Sterimol/B1: 2.03853	Sterimol/B2: 2.61338	Sterimol/B3: 2.95315
Sterimol/B4: 7.52606	Sterimol/L: 17.9258

Surface and Volume Properties
Accessible surface: 548.746	Positive charged surface: 384.706	Negative charged surface: 164.039	Volume: 276.5
Hydrophobic surface: 475.762	Hydrophilic surface: 72.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.