MMsINC Database Search


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MMsINC code: MMs01628187

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1cc(C)c(NC(=O)c2ccc(OC)cc2)cc1OC

InChI:

InChI=1/C17H19NO4/c1-11-9-15(21-3)16(22-4)10-14(11)18-17(19)12-5-7-13(20-2)8-6-12/h5-10H,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.078 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.66648	SlogP: 3.27312	Reactive groups: 0

Topological Properties
Globularity: 0.0188127	Sterimol/B1: 2.128	Sterimol/B2: 2.53499	Sterimol/B3: 3.17621
Sterimol/B4: 8.58964	Sterimol/L: 18.2849

Surface and Volume Properties
Accessible surface: 561.454	Positive charged surface: 417.525	Negative charged surface: 143.929	Volume: 293.25
Hydrophobic surface: 507.816	Hydrophilic surface: 53.638

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.