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MMsINC code: MMs00060970

Type: Neutral
Formula: C₁₆H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1NC(=O)C1CC(C)=C(CC1C(O)=O)C

InChI:

InChI=1/C16H17Cl2NO3/c1-8-5-11(12(16(21)22)6-9(8)2)15(20)19-14-4-3-10(17)7-13(14)18/h3-4,7,11-12H,5-6H2,1-2H3,(H,19,20)(H,21,22)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9326 kcal/mol

Physical Properties
Molecular Weight: 342.222 g/mol	logS: -3.64365	SlogP: 4.3791	Reactive groups: 0

Topological Properties
Globularity: 0.209723	Sterimol/B1: 2.34639	Sterimol/B2: 3.01591	Sterimol/B3: 4.79758
Sterimol/B4: 7.5454	Sterimol/L: 14.0817

Surface and Volume Properties
Accessible surface: 541.878	Positive charged surface: 273.696	Negative charged surface: 268.182	Volume: 298.25
Hydrophobic surface: 451.668	Hydrophilic surface: 90.21

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs00060971
ASINEX-ZINC00034760