MMsINC Database Search


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MMsINC code: MMs00610432

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(CC)c1ccccc1NC(=O)c1cc(OC)c(OC)cc1OC

InChI:

InChI=1/C18H21NO5/c1-5-24-14-9-7-6-8-13(14)19-18(20)12-10-16(22-3)17(23-4)11-15(12)21-2/h6-11H,5H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.721 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.8836	SlogP: 3.3634	Reactive groups: 0

Topological Properties
Globularity: 0.034232	Sterimol/B1: 2.37176	Sterimol/B2: 3.33554	Sterimol/B3: 4.12243
Sterimol/B4: 8.58929	Sterimol/L: 15.5865

Surface and Volume Properties
Accessible surface: 608.498	Positive charged surface: 469.274	Negative charged surface: 139.224	Volume: 317.625
Hydrophobic surface: 534.073	Hydrophilic surface: 74.425

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.