MMsINC Database Search


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MMsINC code: MMs00286645

Type: Neutral
Formula: C₂₄H₁₇NO₄

SMILES:

O1c2c(C=C(c3ccc(\N=C\c4ccc(cc4)C(OC)=O)cc3)C1=O)cccc2

InChI:

InChI=1/C24H17NO4/c1-28-23(26)18-8-6-16(7-9-18)15-25-20-12-10-17(11-13-20)21-14-19-4-2-3-5-22(19)29-24(21)27/h2-15H,1H3/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.872 kcal/mol

Physical Properties
Molecular Weight: 383.403 g/mol	logS: -6.85496	SlogP: 4.6834	Reactive groups: 0

Topological Properties
Globularity: 0.0280986	Sterimol/B1: 3.02263	Sterimol/B2: 3.38923	Sterimol/B3: 4.16195
Sterimol/B4: 5.1442	Sterimol/L: 23.5609

Surface and Volume Properties
Accessible surface: 680.789	Positive charged surface: 398.807	Negative charged surface: 281.982	Volume: 365.5
Hydrophobic surface: 567.821	Hydrophilic surface: 112.968

Pharmacophoric Properties
Hydrogen bond donors: 0	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.