MMsINC Database Search


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MMsINC code: MMs00326393

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O1c2cc(ccc2OC1)CNCc1cc(OC)c(OCC)cc1

InChI:

InChI=1/C18H21NO4/c1-3-21-15-6-4-13(8-17(15)20-2)10-19-11-14-5-7-16-18(9-14)23-12-22-16/h4-9,19H,3,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7796 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.27635	SlogP: 3.6452	Reactive groups: 0

Topological Properties
Globularity: 0.0842173	Sterimol/B1: 2.48327	Sterimol/B2: 2.66546	Sterimol/B3: 5.2682
Sterimol/B4: 7.36155	Sterimol/L: 18.2166

Surface and Volume Properties
Accessible surface: 613.957	Positive charged surface: 453.637	Negative charged surface: 160.32	Volume: 311.75
Hydrophobic surface: 494.83	Hydrophilic surface: 119.127

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

MMs00326394
ASINEX-ZINC04344213