MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03381124

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C16H13Cl2NO3/c17-12-7-6-11(9-13(12)18)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)=66.7552 kcal/mol

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

Topological Properties
Globularity: 0.152247	Sterimol/B1: 2.50611	Sterimol/B2: 3.29284	Sterimol/B3: 5.08603
Sterimol/B4: 9.2095	Sterimol/L: 14.0727

Surface and Volume Properties
Accessible surface: 545.82	Positive charged surface: 229.249	Negative charged surface: 316.571	Volume: 292.125
Hydrophobic surface: 430.521	Hydrophilic surface: 115.299

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03381125
PUBCHEM-ZINC05769148