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CHEMBRIDGE-ZINC02087375

MMsINC code: MMs00702095

Type: Tautomer
Formula: C₂₂H₂₃NO₇

SMILES:

O(C)c1cc(ccc1OC)C1N(CCO)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H23NO7/c1-28-15-7-4-13(5-8-15)20(25)18-19(23(10-11-24)22(27)21(18)26)14-6-9-16(29-2)17(12-14)30-3/h4-9,12,19,24,26H,10-11H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.462 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.426 g/mol	logS: -3.8112	SlogP: 2.3785	Reactive groups: 1

Topological Properties
Globularity: 0.215787	Sterimol/B1: 3.03126	Sterimol/B2: 5.16246	Sterimol/B3: 5.97806
Sterimol/B4: 7.13549	Sterimol/L: 16.2066

Surface and Volume Properties
Accessible surface: 656.478	Positive charged surface: 494.281	Negative charged surface: 162.196	Volume: 379
Hydrophobic surface: 502.339	Hydrophilic surface: 154.139

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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:

MMs00702093
CHEMBRIDGE-ZINC02087375