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MMsINC code: MMs01043792

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

o1c2cc(n(c2cc1)C(CC)C(=O)Nc1ccccc1OCC)C(OC)=O

InChI:

InChI=1/C20H22N2O5/c1-4-14(19(23)21-13-8-6-7-9-17(13)26-5-2)22-15-10-11-27-18(15)12-16(22)20(24)25-3/h6-12,14H,4-5H2,1-3H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2005 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.57389	SlogP: 4.1049	Reactive groups: 0

Topological Properties
Globularity: 0.218866	Sterimol/B1: 2.46412	Sterimol/B2: 3.29062	Sterimol/B3: 6.69953
Sterimol/B4: 7.74859	Sterimol/L: 14.5043

Surface and Volume Properties
Accessible surface: 631.281	Positive charged surface: 411.377	Negative charged surface: 219.904	Volume: 352
Hydrophobic surface: 512.864	Hydrophilic surface: 118.417

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.