MMsINC Database Search


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MMsINC code: MMs00735433

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(CCC(=O)Nc1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H19NO4/c1-20-14-5-3-13(4-6-14)18-17(19)11-12-22-16-9-7-15(21-2)8-10-16/h3-10H,11-12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4242 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.41437	SlogP: 3.1114	Reactive groups: 0

Topological Properties
Globularity: 0.0132739	Sterimol/B1: 2.54185	Sterimol/B2: 2.94543	Sterimol/B3: 3.30352
Sterimol/B4: 5.64576	Sterimol/L: 20.1906

Surface and Volume Properties
Accessible surface: 583.121	Positive charged surface: 413.133	Negative charged surface: 169.988	Volume: 293.5
Hydrophobic surface: 513.625	Hydrophilic surface: 69.496

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.