MMsINC Database Search


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MMsINC code: MMs01616048

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

o1c2c(cccc2)c(COc2ccccc2)c1C(=O)NCc1ccccc1OC

InChI:

InChI=1/C24H21NO4/c1-27-21-13-7-5-9-17(21)15-25-24(26)23-20(16-28-18-10-3-2-4-11-18)19-12-6-8-14-22(19)29-23/h2-14H,15-16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8686 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.76582	SlogP: 5.4832	Reactive groups: 0

Topological Properties
Globularity: 0.122638	Sterimol/B1: 2.29249	Sterimol/B2: 4.89626	Sterimol/B3: 7.21848
Sterimol/B4: 8.91269	Sterimol/L: 17.1524

Surface and Volume Properties
Accessible surface: 703.233	Positive charged surface: 437.657	Negative charged surface: 259.919	Volume: 375
Hydrophobic surface: 644.568	Hydrophilic surface: 58.665

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.