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MMsINC code: MMs02307919

Type: Neutral
Formula: C₁₃H₁₃Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1C(=O)CCC(NC(=O)C)C(O)=O

InChI:

InChI=1/C13H13Cl2NO4/c1-7(17)16-11(13(19)20)4-5-12(18)9-3-2-8(14)6-10(9)15/h2-3,6,11H,4-5H2,1H3,(H,16,17)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1053 kcal/mol

Physical Properties
Molecular Weight: 318.156 g/mol	logS: -3.41783	SlogP: 2.5456	Reactive groups: 0

Topological Properties
Globularity: 0.0535427	Sterimol/B1: 2.33155	Sterimol/B2: 2.72705	Sterimol/B3: 3.66493
Sterimol/B4: 7.49692	Sterimol/L: 14.8424

Surface and Volume Properties
Accessible surface: 529.653	Positive charged surface: 243.93	Negative charged surface: 285.723	Volume: 264.875
Hydrophobic surface: 375.637	Hydrophilic surface: 154.016

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs02307920
NCID-ZINC01671826