MMsINC Database Search


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MMsINC code: MMs00254532

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C(=O)c1c(-c2cc(NC(OC)=O)ccc2)c(C(OC)=O)c(nc1C)C)C

InChI:

InChI=1/C19H20N2O6/c1-10-14(17(22)25-3)16(15(11(2)20-10)18(23)26-4)12-7-6-8-13(9-12)21-19(24)27-5/h6-9H,1-5H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0567 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -4.22227	SlogP: 3.11694	Reactive groups: 0

Topological Properties
Globularity: 0.300231	Sterimol/B1: 3.28172	Sterimol/B2: 5.53502	Sterimol/B3: 6.71443
Sterimol/B4: 6.73399	Sterimol/L: 14.4358

Surface and Volume Properties
Accessible surface: 623.603	Positive charged surface: 451.865	Negative charged surface: 170.052	Volume: 343.5
Hydrophobic surface: 504.174	Hydrophilic surface: 119.429

Pharmacophoric Properties
Hydrogen bond donors: 1	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.