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CHEMBRIDGE-ZINC04312109

MMsINC code: MMs00767989

Type: Tautomer
Formula: C₂₂H₂₂ClNO₅

SMILES:

Clc1cc(ccc1)C1N(CCOC)C(=O)C(O)=C1C(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C22H22ClNO5/c1-3-29-17-9-7-14(8-10-17)20(25)18-19(15-5-4-6-16(23)13-15)24(11-12-28-2)22(27)21(18)26/h4-10,13,19,26H,3,11-12H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.57 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.873 g/mol	logS: -5.11712	SlogP: 4.0589	Reactive groups: 1

Topological Properties
Globularity: 0.186145	Sterimol/B1: 3.53358	Sterimol/B2: 6.12154	Sterimol/B3: 6.57235
Sterimol/B4: 6.88575	Sterimol/L: 16.5285

Surface and Volume Properties
Accessible surface: 690.977	Positive charged surface: 421.563	Negative charged surface: 269.415	Volume: 383.75
Hydrophobic surface: 557.186	Hydrophilic surface: 133.791

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:

MMs00767988
CHEMBRIDGE-ZINC04312109