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MMsINC code: MMs00435726

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O(C)c1cc(ccc1)C1N(CCCOC)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C22H23NO5/c1-27-13-7-12-23-19(16-10-6-11-17(14-16)28-2)18(21(25)22(23)26)20(24)15-8-4-3-5-9-15/h3-6,8-11,14,19,25H,7,12-13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4209 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.25739	SlogP: 3.4055	Reactive groups: 1

Topological Properties
Globularity: 0.149324	Sterimol/B1: 3.56703	Sterimol/B2: 5.11756	Sterimol/B3: 5.12166
Sterimol/B4: 7.91888	Sterimol/L: 16.9989

Surface and Volume Properties
Accessible surface: 659.702	Positive charged surface: 452.407	Negative charged surface: 207.295	Volume: 366.25
Hydrophobic surface: 532.409	Hydrophilic surface: 127.293

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00435727
ASINEX-ZINC05014458