MMsINC Database Search


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MMsINC code: MMs00539024

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1ccc(Cl)cc1)CC(O)=O

InChI:

InChI=1/C17H15Cl2NO4/c18-12-3-1-11(2-4-12)15(9-17(22)23)20-16(21)10-24-14-7-5-13(19)6-8-14/h1-8,15H,9-10H2,(H,20,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4451 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -4.72207	SlogP: 3.7999	Reactive groups: 0

Topological Properties
Globularity: 0.0517126	Sterimol/B1: 2.2847	Sterimol/B2: 4.56399	Sterimol/B3: 5.24812
Sterimol/B4: 5.28869	Sterimol/L: 18.7616

Surface and Volume Properties
Accessible surface: 612.264	Positive charged surface: 277.759	Negative charged surface: 334.505	Volume: 316.375
Hydrophobic surface: 482.515	Hydrophilic surface: 129.749

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

MMs00539025
CHEMBLOCK-ZINC03626976