MMsINC Database Search


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MMsINC code: MMs01484441

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

Oc1cc2c(cc1C(OCC(=O)Nc1ccc(NC(=O)C)cc1)=O)cccc2

InChI:

InChI=1/C21H18N2O5/c1-13(24)22-16-6-8-17(9-7-16)23-20(26)12-28-21(27)18-10-14-4-2-3-5-15(14)11-19(18)25/h2-11,25H,12H2,1H3,(H,22,24)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.578 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -5.48842	SlogP: 3.2993	Reactive groups: 0

Topological Properties
Globularity: 0.0137276	Sterimol/B1: 2.69547	Sterimol/B2: 3.77653	Sterimol/B3: 3.93904
Sterimol/B4: 6.74019	Sterimol/L: 20.9427

Surface and Volume Properties
Accessible surface: 661.902	Positive charged surface: 388.991	Negative charged surface: 262.38	Volume: 348.25
Hydrophobic surface: 488.284	Hydrophilic surface: 173.618

Pharmacophoric Properties
Hydrogen bond donors: 3	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.