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MMsINC code: MMs00401517

Type: Tautomer
Formula: C₂₂H₂₃NO₅

SMILES:

O(CC)c1ccc(cc1)C1N(CCOC)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C22H23NO5/c1-3-28-17-11-9-15(10-12-17)19-18(20(24)16-7-5-4-6-8-16)21(25)22(26)23(19)13-14-27-2/h4-12,19,25H,3,13-14H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6985 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.38283	SlogP: 3.4055	Reactive groups: 1

Topological Properties
Globularity: 0.162578	Sterimol/B1: 3.29411	Sterimol/B2: 5.83206	Sterimol/B3: 6.4054
Sterimol/B4: 7.37858	Sterimol/L: 15.7756

Surface and Volume Properties
Accessible surface: 663.802	Positive charged surface: 442.386	Negative charged surface: 221.416	Volume: 369.25
Hydrophobic surface: 530.754	Hydrophilic surface: 133.048

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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Parent related molecule:

MMs00401516
ASINEX-ZINC04906501