MMsINC Database Search


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MMsINC code: MMs01430697

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O=C1NC(C(C(OCC)=O)=C(N1CC=C)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H22N2O5/c1-5-11-21-12(3)15(18(23)26-6-2)16(20-19(21)24)13-7-9-14(10-8-13)17(22)25-4/h5,7-10,16H,1,6,11H2,2-4H3,(H,20,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.824 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -3.61674	SlogP: 2.6581	Reactive groups: 0

Topological Properties
Globularity: 0.0953054	Sterimol/B1: 2.40277	Sterimol/B2: 3.44813	Sterimol/B3: 4.33035
Sterimol/B4: 9.07205	Sterimol/L: 17.1417

Surface and Volume Properties
Accessible surface: 605.451	Positive charged surface: 412.568	Negative charged surface: 192.883	Volume: 341.875
Hydrophobic surface: 412.606	Hydrophilic surface: 192.845

Pharmacophoric Properties
Hydrogen bond donors: 1	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.