MMsINC Database Search


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MMsINC code: MMs01483004

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O1CCN(CC1)c1ccc(NC(=O)COC(=O)c2cc(O)ccc2)cc1

InChI:

InChI=1/C19H20N2O5/c22-17-3-1-2-14(12-17)19(24)26-13-18(23)20-15-4-6-16(7-5-15)21-8-10-25-11-9-21/h1-7,12,22H,8-11,13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.383 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -3.61998	SlogP: 2.0243	Reactive groups: 0

Topological Properties
Globularity: 0.0200446	Sterimol/B1: 2.5151	Sterimol/B2: 2.71329	Sterimol/B3: 3.80266
Sterimol/B4: 6.63946	Sterimol/L: 20.8711

Surface and Volume Properties
Accessible surface: 630.321	Positive charged surface: 426.815	Negative charged surface: 203.506	Volume: 329.75
Hydrophobic surface: 469.951	Hydrophilic surface: 160.37

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.