MMsINC Database Search


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MMsINC code: MMs00685504

Type: Neutral
Formula: C₂₄H₁₉NO₄

SMILES:

O1c2c(C=C(c3ccc(NC(=O)c4ccc(OCC)cc4)cc3)C1=O)cccc2

InChI:

InChI=1/C24H19NO4/c1-2-28-20-13-9-17(10-14-20)23(26)25-19-11-7-16(8-12-19)21-15-18-5-3-4-6-22(18)29-24(21)27/h3-15H,2H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.118 kcal/mol

Physical Properties
Molecular Weight: 385.419 g/mol	logS: -6.89607	SlogP: 4.7972	Reactive groups: 0

Topological Properties
Globularity: 0.0274954	Sterimol/B1: 3.05748	Sterimol/B2: 3.80194	Sterimol/B3: 4.02507
Sterimol/B4: 5.01027	Sterimol/L: 23.5208

Surface and Volume Properties
Accessible surface: 684.93	Positive charged surface: 388.607	Negative charged surface: 296.323	Volume: 368.875
Hydrophobic surface: 559.949	Hydrophilic surface: 124.981

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.