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MMsINC code: MMs00770568

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1Oc1ccc(NC(=O)CCC(O)=O)cc1

InChI:

InChI=1/C16H13Cl2NO4/c17-10-1-6-14(13(18)9-10)23-12-4-2-11(3-5-12)19-15(20)7-8-16(21)22/h1-6,9H,7-8H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9401 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -4.59794	SlogP: 4.589	Reactive groups: 0

Topological Properties
Globularity: 0.0487366	Sterimol/B1: 3.616	Sterimol/B2: 3.85093	Sterimol/B3: 4.3726
Sterimol/B4: 4.44617	Sterimol/L: 19.04

Surface and Volume Properties
Accessible surface: 586.155	Positive charged surface: 279.484	Negative charged surface: 306.671	Volume: 298.375
Hydrophobic surface: 444.06	Hydrophilic surface: 142.095

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

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

MMs00770569
CHEMBRIDGE-ZINC04513201