MMsINC Database Search


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MMsINC code: MMs02959895

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

O(CC(=O)Nc1cc(OC)ccc1OC)c1ccccc1OC

InChI:

InChI=1/C17H19NO5/c1-20-12-8-9-14(21-2)13(10-12)18-17(19)11-23-16-7-5-4-6-15(16)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)=122.648 kcal/mol

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

Topological Properties
Globularity: 0.0191334	Sterimol/B1: 2.31244	Sterimol/B2: 2.55706	Sterimol/B3: 3.49245
Sterimol/B4: 9.19932	Sterimol/L: 16.1583

Surface and Volume Properties
Accessible surface: 594.632	Positive charged surface: 447.802	Negative charged surface: 146.83	Volume: 301.125
Hydrophobic surface: 520.589	Hydrophilic surface: 74.043

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.