MMsINC Database Search


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MMsINC code: MMs00647316

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O(CC(OCCN1C(=O)c2c(cccc2)C1=O)=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C20H19NO5/c1-13-9-14(2)11-15(10-13)26-12-18(22)25-8-7-21-19(23)16-5-3-4-6-17(16)20(21)24/h3-6,9-11H,7-8,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1992 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -5.13546	SlogP: 2.52164	Reactive groups: 1

Topological Properties
Globularity: 0.0702049	Sterimol/B1: 2.33927	Sterimol/B2: 3.02443	Sterimol/B3: 5.36193
Sterimol/B4: 7.87454	Sterimol/L: 17.206

Surface and Volume Properties
Accessible surface: 640.562	Positive charged surface: 387.994	Negative charged surface: 252.568	Volume: 334.25
Hydrophobic surface: 527.044	Hydrophilic surface: 113.518

Pharmacophoric Properties
Hydrogen bond donors: 0	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.