MMsINC Database Search


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MMsINC code: MMs00112902

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

O(C)c1cc(OC)ccc1C(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H19NO5/c1-20-12-6-7-13(15(10-12)22-3)17(19)18-11-5-8-14(21-2)16(9-11)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)=125.189 kcal/mol

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

Topological Properties
Globularity: 0.0264656	Sterimol/B1: 2.53096	Sterimol/B2: 3.51997	Sterimol/B3: 3.60613
Sterimol/B4: 7.81565	Sterimol/L: 17.7973

Surface and Volume Properties
Accessible surface: 587.002	Positive charged surface: 464.553	Negative charged surface: 122.449	Volume: 302.25
Hydrophobic surface: 524.226	Hydrophilic surface: 62.776

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.