MMsINC Database Search


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MMsINC code: MMs00255171

Type: Neutral
Formula: C₂₃H₁₇NO₄

SMILES:

O1c2c(C=C(c3ccc(\N=C\c4cccc(OC)c4O)cc3)C1=O)cccc2

InChI:

InChI=1/C23H17NO4/c1-27-21-8-4-6-17(22(21)25)14-24-18-11-9-15(10-12-18)19-13-16-5-2-3-7-20(16)28-23(19)26/h2-14,25H,1H3/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.668 kcal/mol

Physical Properties
Molecular Weight: 371.392 g/mol	logS: -6.16166	SlogP: 4.611	Reactive groups: 0

Topological Properties
Globularity: 0.0363958	Sterimol/B1: 2.49954	Sterimol/B2: 3.80194	Sterimol/B3: 4.51587
Sterimol/B4: 6.04116	Sterimol/L: 21.3776

Surface and Volume Properties
Accessible surface: 651.667	Positive charged surface: 402.202	Negative charged surface: 249.466	Volume: 352.25
Hydrophobic surface: 537.512	Hydrophilic surface: 114.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.