MMsINC Database Search


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MMsINC code: MMs01601253

Type: Neutral
Formula: C₂₁H₁₈N₂O₆

SMILES:

O(C)c1c(cc(cc1OC)C(OC(C#N)C)=O)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C21H18N2O6/c1-12(10-22)29-21(26)13-8-14(18(28-3)17(9-13)27-2)11-23-19(24)15-6-4-5-7-16(15)20(23)25/h4-9,12H,11H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6738 kcal/mol

Physical Properties
Molecular Weight: 394.383 g/mol	logS: -4.8897	SlogP: 2.83528	Reactive groups: 0

Topological Properties
Globularity: 0.125708	Sterimol/B1: 2.37522	Sterimol/B2: 3.58026	Sterimol/B3: 5.04808
Sterimol/B4: 8.82866	Sterimol/L: 17.7933

Surface and Volume Properties
Accessible surface: 652.704	Positive charged surface: 422.381	Negative charged surface: 230.323	Volume: 360.125
Hydrophobic surface: 445.793	Hydrophilic surface: 206.911

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.