MMsINC Database Search


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MMsINC code: MMs01734232

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1cc2CCN(Cc2cc1OC)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H21NO4/c1-22-16-6-4-13(5-7-16)19(21)20-9-8-14-10-17(23-2)18(24-3)11-15(14)12-20/h4-7,10-11H,8-9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.142 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.52793	SlogP: 3.17727	Reactive groups: 0

Topological Properties
Globularity: 0.0829071	Sterimol/B1: 3.80913	Sterimol/B2: 3.88833	Sterimol/B3: 4.5318
Sterimol/B4: 7.41073	Sterimol/L: 16.5074

Surface and Volume Properties
Accessible surface: 590.765	Positive charged surface: 448.179	Negative charged surface: 142.586	Volume: 317.25
Hydrophobic surface: 527.892	Hydrophilic surface: 62.873

Pharmacophoric Properties
Hydrogen bond donors: 0	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.