MMsINC Database Search


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MMsINC code: MMs02344832

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(Cc1ccccc1)C(=O)C(NC(OCc1ccccc1)=O)COC(=O)N

InChI:

InChI=1/C19H20N2O6/c20-18(23)26-13-16(17(22)25-11-14-7-3-1-4-8-14)21-19(24)27-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H2,20,23)(H,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7847 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -4.13928	SlogP: 2.6529	Reactive groups: 0

Topological Properties
Globularity: 0.042485	Sterimol/B1: 3.4001	Sterimol/B2: 3.53753	Sterimol/B3: 3.83511
Sterimol/B4: 7.56862	Sterimol/L: 20.5543

Surface and Volume Properties
Accessible surface: 691.646	Positive charged surface: 415.496	Negative charged surface: 276.15	Volume: 345.375
Hydrophobic surface: 477.963	Hydrophilic surface: 213.683

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.