MMsINC Database Search


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MMsINC code: MMs02521518

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

O(C)c1cc(NC(=O)COc2cc(OC)ccc2)ccc1OC

InChI:

InChI=1/C17H19NO5/c1-20-13-5-4-6-14(10-13)23-11-17(19)18-12-7-8-15(21-2)16(9-12)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)=117.655 kcal/mol

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

Topological Properties
Globularity: 0.015396	Sterimol/B1: 2.39648	Sterimol/B2: 3.4849	Sterimol/B3: 3.53396
Sterimol/B4: 6.01875	Sterimol/L: 19.3486

Surface and Volume Properties
Accessible surface: 598.357	Positive charged surface: 446.96	Negative charged surface: 151.398	Volume: 302.5
Hydrophobic surface: 517.813	Hydrophilic surface: 80.544

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.