MMsINC Database Search


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MMsINC code: MMs00793814

Type: Ionized
Formula: C₁₆H₁₁Cl₃NO₄-

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1cc(Cl)ccc1C(=O)[O-])C

InChI:

InChI=1/C16H12Cl3NO4/c1-8(24-14-5-3-9(17)6-12(14)19)15(21)20-13-7-10(18)2-4-11(13)16(22)23/h2-8H,1H3,(H,20,21)(H,22,23)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3017 kcal/mol

Physical Properties
Molecular Weight: 387.626 g/mol	logS: -6.19162	SlogP: 3.4163	Reactive groups: 0

Topological Properties
Globularity: 0.101098	Sterimol/B1: 2.4853	Sterimol/B2: 2.94561	Sterimol/B3: 6.31296
Sterimol/B4: 7.15595	Sterimol/L: 16.4629

Surface and Volume Properties
Accessible surface: 582.588	Positive charged surface: 199.598	Negative charged surface: 382.991	Volume: 312.625
Hydrophobic surface: 464.364	Hydrophilic surface: 118.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00793813
CHEMBRIDGE-ZINC04825156