MMsINC Database Search


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MMsINC code: MMs00705842

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)C(=O)NCCCOC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H21NO5/c1-23-16-8-4-14(5-9-16)18(21)20-12-3-13-25-19(22)15-6-10-17(24-2)11-7-15/h4-11H,3,12-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1695 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.00961	SlogP: 2.6807	Reactive groups: 0

Topological Properties
Globularity: 0.00525725	Sterimol/B1: 1.97623	Sterimol/B2: 2.3746	Sterimol/B3: 2.37706
Sterimol/B4: 7.53709	Sterimol/L: 21.2026

Surface and Volume Properties
Accessible surface: 656.447	Positive charged surface: 452.004	Negative charged surface: 204.443	Volume: 331.125
Hydrophobic surface: 553.779	Hydrophilic surface: 102.668

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.