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MMsINC code: MMs00468936

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C16H13Cl2NO3/c17-11-6-7-12(13(18)9-11)15(20)19-14(16(21)22)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,19,20)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6725 kcal/mol

Physical Properties
Molecular Weight: 338.19 g/mol	logS: -4.8248	SlogP: 3.41907	Reactive groups: 0

Topological Properties
Globularity: 0.154079	Sterimol/B1: 2.5052	Sterimol/B2: 4.06215	Sterimol/B3: 4.34416
Sterimol/B4: 9.2015	Sterimol/L: 14.042

Surface and Volume Properties
Accessible surface: 546.112	Positive charged surface: 232.479	Negative charged surface: 313.634	Volume: 290.625
Hydrophobic surface: 440.327	Hydrophilic surface: 105.785

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00468937
AURORAFEINCHEMIE-ZINC04206302