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MMsINC code: MMs00728914

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccccc1CNCCO

InChI:

InChI=1/C20H24N2O5/c1-2-26-20(25)15-7-9-17(10-8-15)22-19(24)14-27-18-6-4-3-5-16(18)13-21-11-12-23/h3-10,21,23H,2,11-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3604 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -3.67859	SlogP: 2.2291	Reactive groups: 0

Topological Properties
Globularity: 0.0375819	Sterimol/B1: 2.98618	Sterimol/B2: 4.46212	Sterimol/B3: 6.00481
Sterimol/B4: 6.07553	Sterimol/L: 20.7137

Surface and Volume Properties
Accessible surface: 699.011	Positive charged surface: 484.977	Negative charged surface: 214.035	Volume: 361.875
Hydrophobic surface: 527.748	Hydrophilic surface: 171.263

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00728915
CHEMBRIDGE-ZINC02863798