MMsINC Database Search


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MMsINC code: MMs02285494

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

Oc1cc(ccc1O)CCC(=O)NCCc1cc(O)c(O)cc1

InChI:

InChI=1/C17H19NO5/c19-13-4-1-11(9-15(13)21)3-6-17(23)18-8-7-12-2-5-14(20)16(22)10-12/h1-2,4-5,9-10,19-22H,3,6-8H2,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8487 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -1.85597	SlogP: 1.80044	Reactive groups: 0

Topological Properties
Globularity: 0.0228301	Sterimol/B1: 2.42798	Sterimol/B2: 3.09515	Sterimol/B3: 3.44191
Sterimol/B4: 5.35586	Sterimol/L: 20.316

Surface and Volume Properties
Accessible surface: 597.004	Positive charged surface: 388.211	Negative charged surface: 208.793	Volume: 298.625
Hydrophobic surface: 353.135	Hydrophilic surface: 243.869

Pharmacophoric Properties
Hydrogen bond donors: 5	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.