MMsINC Database Search


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MMsINC code: MMs00868959

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O(C(=O)CNC(=O)CNC(=O)c1ccccc1)CC(=O)c1ccccc1

InChI:

InChI=1/C19H18N2O5/c22-16(14-7-3-1-4-8-14)13-26-18(24)12-20-17(23)11-21-19(25)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,20,23)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6041 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.211	SlogP: 0.9587	Reactive groups: 1

Topological Properties
Globularity: 0.00267986	Sterimol/B1: 2.37308	Sterimol/B2: 2.37772	Sterimol/B3: 3.51341
Sterimol/B4: 4.7069	Sterimol/L: 23.4789

Surface and Volume Properties
Accessible surface: 655.183	Positive charged surface: 370.94	Negative charged surface: 284.243	Volume: 331.125
Hydrophobic surface: 473.194	Hydrophilic surface: 181.989

Pharmacophoric Properties
Hydrogen bond donors: 2	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.