MMsINC Database Search


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MMsINC code: MMs01178903

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O1c2c(OC1)cccc2CN(Cc1ccccc1)C(=O)Cc1cc2OCOc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.422 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -4.93249	SlogP: 4.44827	Reactive groups: 0

Topological Properties
Globularity: 0.0812431	Sterimol/B1: 2.49839	Sterimol/B2: 3.03598	Sterimol/B3: 3.91789
Sterimol/B4: 11.8751	Sterimol/L: 15.8594

Surface and Volume Properties
Accessible surface: 639.826	Positive charged surface: 410.179	Negative charged surface: 229.647	Volume: 378.125
Hydrophobic surface: 520.483	Hydrophilic surface: 119.343

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.