MMsINC Database Search


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MMsINC code: MMs00651855

Type: Neutral
Formula: C₂₃H₁₆N₂O₅

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1cc(NC(=O)c2ccc(OC(=O)C)cc2)ccc1

InChI:

InChI=1/C23H16N2O5/c1-14(26)29-18-11-9-15(10-12-18)21(27)24-17-6-4-5-16(13-17)22-25-20-8-3-2-7-19(20)23(28)30-22/h2-13H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.731 kcal/mol

Physical Properties
Molecular Weight: 400.39 g/mol	logS: -6.83867	SlogP: 4.1129	Reactive groups: 0

Topological Properties
Globularity: 0.0105079	Sterimol/B1: 2.32159	Sterimol/B2: 3.62243	Sterimol/B3: 3.64586
Sterimol/B4: 7.79021	Sterimol/L: 21.6142

Surface and Volume Properties
Accessible surface: 677.984	Positive charged surface: 360.115	Negative charged surface: 317.869	Volume: 362.75
Hydrophobic surface: 527.313	Hydrophilic surface: 150.671

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.