MMsINC Database Search


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MMsINC code: MMs00082778

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O1c2c(cc(cc2)C)C(=O)C(CN2CCOCC2)=C1c1ccccc1

InChI:

InChI=1/C21H21NO3/c1-15-7-8-19-17(13-15)20(23)18(14-22-9-11-24-12-10-22)21(25-19)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.818 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.22137	SlogP: 3.31362	Reactive groups: 1

Topological Properties
Globularity: 0.129564	Sterimol/B1: 3.95066	Sterimol/B2: 4.14856	Sterimol/B3: 4.63627
Sterimol/B4: 6.27175	Sterimol/L: 14.4559

Surface and Volume Properties
Accessible surface: 573.979	Positive charged surface: 392.239	Negative charged surface: 181.74	Volume: 330
Hydrophobic surface: 526.237	Hydrophilic surface: 47.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00082779
ASINEX-ZINC00149779