MMsINC Database Search


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MMsINC code: MMs00612290

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H19NO4/c1-4-22-13-7-5-12(6-8-13)17(19)18-15-11-14(20-2)9-10-16(15)21-3/h5-11H,4H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.109 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.83322	SlogP: 3.3548	Reactive groups: 0

Topological Properties
Globularity: 0.0159241	Sterimol/B1: 2.61038	Sterimol/B2: 3.0014	Sterimol/B3: 4.90401
Sterimol/B4: 5.72347	Sterimol/L: 17.9808

Surface and Volume Properties
Accessible surface: 576.059	Positive charged surface: 411.087	Negative charged surface: 164.972	Volume: 294.75
Hydrophobic surface: 494.852	Hydrophilic surface: 81.207

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.