MMsINC Database Search


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MMsINC code: MMs00195022

Type: Neutral
Formula: C₂₂H₁₅NO₅

SMILES:

O(c1ccc(N2C(=O)c3c(ccc(c3)C(OC)=O)C2=O)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.6 kcal/mol

Physical Properties
Molecular Weight: 373.364 g/mol	logS: -5.92303	SlogP: 4.0661	Reactive groups: 0

Topological Properties
Globularity: 0.0316177	Sterimol/B1: 3.29088	Sterimol/B2: 4.04494	Sterimol/B3: 4.16295
Sterimol/B4: 4.45173	Sterimol/L: 21.5936

Surface and Volume Properties
Accessible surface: 620.512	Positive charged surface: 357.712	Negative charged surface: 262.8	Volume: 339.625
Hydrophobic surface: 510.219	Hydrophilic surface: 110.293

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.