MMsINC Database Search


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MMsINC code: MMs00598968

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(CC(=O)Nc1cc(OC)c(OC)cc1)c1ccccc1C

InChI:

InChI=1/C17H19NO4/c1-12-6-4-5-7-14(12)22-11-17(19)18-13-8-9-15(20-2)16(10-13)21-3/h4-10H,11H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.106 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.69292	SlogP: 3.02972	Reactive groups: 0

Topological Properties
Globularity: 0.021197	Sterimol/B1: 2.24799	Sterimol/B2: 2.28366	Sterimol/B3: 3.62588
Sterimol/B4: 7.28844	Sterimol/L: 17.7751

Surface and Volume Properties
Accessible surface: 576.345	Positive charged surface: 409.882	Negative charged surface: 166.463	Volume: 294
Hydrophobic surface: 512.09	Hydrophilic surface: 64.255

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.