MMsINC Database Search


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MMsINC code: MMs00374866

Type: Tautomer
Formula: C₂₂H₂₃NO₆

SMILES:

O(CC)c1ccc(cc1)C(=O)C=1C(N(CCOC)C(=O)C=1O)c1ccc(O)cc1

InChI:

InChI=1/C22H23NO6/c1-3-29-17-10-6-15(7-11-17)20(25)18-19(14-4-8-16(24)9-5-14)23(12-13-28-2)22(27)21(18)26/h4-11,19,24,26H,3,12-13H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.215 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -4.02088	SlogP: 3.1111	Reactive groups: 1

Topological Properties
Globularity: 0.142758	Sterimol/B1: 2.3711	Sterimol/B2: 5.73459	Sterimol/B3: 5.79535
Sterimol/B4: 6.32622	Sterimol/L: 17.1899

Surface and Volume Properties
Accessible surface: 647.855	Positive charged surface: 443.548	Negative charged surface: 204.306	Volume: 372.25
Hydrophobic surface: 462.603	Hydrophilic surface: 185.252

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs00374864
ASINEX-ZINC04820200