MMsINC Database Search


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MMsINC code: MMs01178836

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)Cc1cc2OCOc2cc1)c1ccccc1

InChI:

InChI=1/C24H21NO5/c26-24(14-17-6-8-21-23(12-17)30-16-29-21)25(19-4-2-1-3-5-19)15-18-7-9-20-22(13-18)28-11-10-27-20/h1-9,12-13H,10-11,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.142 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -5.28295	SlogP: 4.22877	Reactive groups: 0

Topological Properties
Globularity: 0.0947191	Sterimol/B1: 2.42489	Sterimol/B2: 3.23538	Sterimol/B3: 5.19572
Sterimol/B4: 9.70286	Sterimol/L: 18.2896

Surface and Volume Properties
Accessible surface: 660.408	Positive charged surface: 453	Negative charged surface: 207.408	Volume: 381.125
Hydrophobic surface: 563.174	Hydrophilic surface: 97.234

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.