MMsINC Database Search


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MMsINC code: MMs02694818

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C19H21NO5/c1-4-24-16-11-10-13(12-17(16)25-5-2)18(21)20-15-9-7-6-8-14(15)19(22)23-3/h6-12H,4-5H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.711 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.49178	SlogP: 3.5229	Reactive groups: 0

Topological Properties
Globularity: 0.0309185	Sterimol/B1: 2.47739	Sterimol/B2: 2.55367	Sterimol/B3: 3.87839
Sterimol/B4: 9.17136	Sterimol/L: 15.943

Surface and Volume Properties
Accessible surface: 638.16	Positive charged surface: 439.788	Negative charged surface: 198.371	Volume: 329.625
Hydrophobic surface: 521.241	Hydrophilic surface: 116.919

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.