MMsINC Database Search


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MMsINC code: MMs01635680

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1ccc(OC)cc1NC(=O)COc1ccc(cc1)C(=O)CC

InChI:

InChI=1/C19H21NO5/c1-4-17(21)13-5-7-14(8-6-13)25-12-19(22)20-16-11-15(23-2)9-10-18(16)24-3/h5-11H,4,12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.161 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.04649	SlogP: 3.314	Reactive groups: 0

Topological Properties
Globularity: 0.0119968	Sterimol/B1: 2.60199	Sterimol/B2: 3.10752	Sterimol/B3: 5.46336
Sterimol/B4: 5.86542	Sterimol/L: 19.935

Surface and Volume Properties
Accessible surface: 637.693	Positive charged surface: 449.857	Negative charged surface: 187.837	Volume: 328.25
Hydrophobic surface: 516.14	Hydrophilic surface: 121.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.