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MMsINC code: MMs00565151

Type: Neutral
Formula: C₂₀H₂₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(CC(O)=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H21Cl2NO3/c1-20(2,3)13-6-4-12(5-7-13)17(11-18(24)25)23-19(26)15-9-8-14(21)10-16(15)22/h4-10,17H,11H2,1-3H3,(H,23,26)(H,24,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9996 kcal/mol

Physical Properties
Molecular Weight: 394.298 g/mol	logS: -6.66483	SlogP: 5.3322	Reactive groups: 0

Topological Properties
Globularity: 0.0758619	Sterimol/B1: 3.34062	Sterimol/B2: 3.85666	Sterimol/B3: 5.51365
Sterimol/B4: 6.73574	Sterimol/L: 17.2078

Surface and Volume Properties
Accessible surface: 630.033	Positive charged surface: 315.761	Negative charged surface: 314.272	Volume: 359.125
Hydrophobic surface: 476.926	Hydrophilic surface: 153.107

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00565152
CHEMBLOCK-ZINC04625404