MMsINC Database Search


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MMsINC code: MMs00092111

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1cc2CCN(Cc2cc1OC)C(=O)c1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.119 kcal/mol

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

Topological Properties
Globularity: 0.123253	Sterimol/B1: 2.38222	Sterimol/B2: 5.44212	Sterimol/B3: 5.73717
Sterimol/B4: 6.22133	Sterimol/L: 16.4834

Surface and Volume Properties
Accessible surface: 586.417	Positive charged surface: 447.083	Negative charged surface: 139.334	Volume: 315.5
Hydrophobic surface: 524.392	Hydrophilic surface: 62.025

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.