MMsINC Database Search


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MMsINC code: MMs02584682

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O1CCCOC12c1c(N(Cc3cc(OC)c(OCC)cc3)C2=O)cccc1

InChI:

InChI=1/C21H23NO5/c1-3-25-18-10-9-15(13-19(18)24-2)14-22-17-8-5-4-7-16(17)21(20(22)23)26-11-6-12-27-21/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.613 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.4911	SlogP: 3.8083	Reactive groups: 0

Topological Properties
Globularity: 0.111821	Sterimol/B1: 2.50962	Sterimol/B2: 3.42545	Sterimol/B3: 5.56156
Sterimol/B4: 8.194	Sterimol/L: 15.802

Surface and Volume Properties
Accessible surface: 618.991	Positive charged surface: 451.274	Negative charged surface: 167.717	Volume: 350
Hydrophobic surface: 540.112	Hydrophilic surface: 78.879

Pharmacophoric Properties
Hydrogen bond donors: 0	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.