MMsINC Database Search


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MMsINC code: MMs00594739

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C17H19NO5/c1-20-13-5-7-14(8-6-13)23-11-17(19)18-12-4-9-15(21-2)16(10-12)22-3/h4-10H,11H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.574 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -3.58283	SlogP: 2.7299	Reactive groups: 0

Topological Properties
Globularity: 0.0138687	Sterimol/B1: 2.51726	Sterimol/B2: 3.07026	Sterimol/B3: 4.42295
Sterimol/B4: 5.24434	Sterimol/L: 19.9796

Surface and Volume Properties
Accessible surface: 597.351	Positive charged surface: 443.473	Negative charged surface: 153.878	Volume: 301
Hydrophobic surface: 514.074	Hydrophilic surface: 83.277

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.