MMsINC Database Search


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MMsINC code: MMs00156891

Type: Neutral
Formula: C₂₂H₁₃NO₄

SMILES:

O1c2c(C=C(c3nc(c4c(c3)-c3c(OC4=O)cccc3)C)C1=O)cccc2

InChI:

InChI=1/C22H13NO4/c1-12-20-15(14-7-3-5-9-19(14)27-22(20)25)11-17(23-12)16-10-13-6-2-4-8-18(13)26-21(16)24/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.254 kcal/mol

Physical Properties
Molecular Weight: 355.349 g/mol	logS: -7.06334	SlogP: 4.04922	Reactive groups: 0

Topological Properties
Globularity: 0.00646353	Sterimol/B1: 1.969	Sterimol/B2: 2.39033	Sterimol/B3: 2.51152
Sterimol/B4: 9.17954	Sterimol/L: 17.1509

Surface and Volume Properties
Accessible surface: 561.827	Positive charged surface: 288.159	Negative charged surface: 263.259	Volume: 322.25
Hydrophobic surface: 453.234	Hydrophilic surface: 108.593

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.