MMsINC Database Search


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MMsINC code: MMs01421139

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)C)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C19H19NO5/c1-12(21)14-5-4-6-16(9-14)20-19(23)11-25-17-8-7-15(13(2)22)10-18(17)24-3/h4-10H,11H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.342 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.10661	SlogP: 3.1179	Reactive groups: 0

Topological Properties
Globularity: 0.0190061	Sterimol/B1: 2.44156	Sterimol/B2: 3.73792	Sterimol/B3: 4.1383
Sterimol/B4: 6.46371	Sterimol/L: 18.9984

Surface and Volume Properties
Accessible surface: 628.205	Positive charged surface: 392.929	Negative charged surface: 235.276	Volume: 323.25
Hydrophobic surface: 483.628	Hydrophilic surface: 144.577

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.