MMsINC Database Search


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MMsINC code: MMs00436118

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O1CCCOC12c1c(N(CCOc3ccccc3OC)C2=O)c(ccc1)C

InChI:

InChI=1/C21H23NO5/c1-15-7-5-8-16-19(15)22(20(23)21(16)26-12-6-13-27-21)11-14-25-18-10-4-3-9-17(18)24-2/h3-5,7-10H,6,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.748 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.3508	SlogP: 3.33042	Reactive groups: 0

Topological Properties
Globularity: 0.152279	Sterimol/B1: 2.45829	Sterimol/B2: 3.75886	Sterimol/B3: 4.74426
Sterimol/B4: 9.92889	Sterimol/L: 13.6427

Surface and Volume Properties
Accessible surface: 595.962	Positive charged surface: 416.439	Negative charged surface: 179.524	Volume: 349.75
Hydrophobic surface: 561.788	Hydrophilic surface: 34.174

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.