MMsINC Database Search


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MMsINC code: MMs01432991

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1cc(NC(=O)COc2ccc(cc2)C(=O)CC)ccc1OC

InChI:

InChI=1/C19H21NO5/c1-4-16(21)13-5-8-15(9-6-13)25-12-19(22)20-14-7-10-17(23-2)18(11-14)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)=118.013 kcal/mol

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

Topological Properties
Globularity: 0.0117695	Sterimol/B1: 2.61643	Sterimol/B2: 3.02458	Sterimol/B3: 4.64162
Sterimol/B4: 5.1737	Sterimol/L: 21.1477

Surface and Volume Properties
Accessible surface: 639.929	Positive charged surface: 450.786	Negative charged surface: 189.143	Volume: 329.75
Hydrophobic surface: 514.648	Hydrophilic surface: 125.281

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.