MMsINC Database Search


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MMsINC code: MMs00555633

Type: Neutral
Formula: C₂₂H₁₅NO₅

SMILES:

O(C)c1ccc(NC(=O)c2ccc3c(c2O)C(=O)c2c(cccc2)C3=O)cc1

InChI:

InChI=1/C22H15NO5/c1-28-13-8-6-12(7-9-13)23-22(27)17-11-10-16-18(21(17)26)20(25)15-5-3-2-4-14(15)19(16)24/h2-11,26H,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.461 kcal/mol

Physical Properties
Molecular Weight: 373.364 g/mol	logS: -5.54342	SlogP: 3.4285	Reactive groups: 0

Topological Properties
Globularity: 0.0092895	Sterimol/B1: 2.51685	Sterimol/B2: 3.43292	Sterimol/B3: 4.09168
Sterimol/B4: 4.68772	Sterimol/L: 21.0865

Surface and Volume Properties
Accessible surface: 605.584	Positive charged surface: 363.21	Negative charged surface: 242.374	Volume: 335
Hydrophobic surface: 463.84	Hydrophilic surface: 141.744

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.