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MMsINC code: MMs00569950

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2964 kcal/mol

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

Topological Properties
Globularity: 0.0754561	Sterimol/B1: 2.35697	Sterimol/B2: 3.7261	Sterimol/B3: 4.89274
Sterimol/B4: 8.21671	Sterimol/L: 17.4033

Surface and Volume Properties
Accessible surface: 643.174	Positive charged surface: 316.868	Negative charged surface: 326.306	Volume: 359.75
Hydrophobic surface: 483.573	Hydrophilic surface: 159.601

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

MMs00569951
CHEMBLOCK-ZINC04693892