MMsINC Database Search


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MMsINC code: MMs00630304

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

O(C)c1c(cccc1OC)C(=O)Nc1ccc(OC)cc1OC

InChI:

InChI=1/C17H19NO5/c1-20-11-8-9-13(15(10-11)22-3)18-17(19)12-6-5-7-14(21-2)16(12)23-4/h5-10H,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.664 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -3.55639	SlogP: 2.9733	Reactive groups: 0

Topological Properties
Globularity: 0.0396249	Sterimol/B1: 2.50484	Sterimol/B2: 2.53199	Sterimol/B3: 4.02657
Sterimol/B4: 8.1287	Sterimol/L: 17.369

Surface and Volume Properties
Accessible surface: 573.328	Positive charged surface: 453.151	Negative charged surface: 120.178	Volume: 301.625
Hydrophobic surface: 523.555	Hydrophilic surface: 49.773

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.