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MMsINC code: MMs01534119

Type: Tautomer
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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6262 kcal/mol

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

Topological Properties
Globularity: 0.15389	Sterimol/B1: 2.50497	Sterimol/B2: 4.06323	Sterimol/B3: 4.33038
Sterimol/B4: 9.19964	Sterimol/L: 14.0407

Surface and Volume Properties
Accessible surface: 544.081	Positive charged surface: 232.93	Negative charged surface: 311.151	Volume: 291
Hydrophobic surface: 438.073	Hydrophilic surface: 106.008

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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Parent related molecule:

MMs01534118
ENAMINE-ZINC04206304