MMsINC Database Search


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MMsINC code: MMs01323609

Type: Neutral
Formula: C₁₆H₁₂Cl₃NO₄

SMILES:

Clc1cc(cc(Cl)c1)C(OCC(=O)Nc1cc(Cl)ccc1OC)=O

InChI:

InChI=1/C16H12Cl3NO4/c1-23-14-3-2-10(17)7-13(14)20-15(21)8-24-16(22)9-4-11(18)6-12(19)5-9/h2-7H,8H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.309 kcal/mol

Physical Properties
Molecular Weight: 388.634 g/mol	logS: -6.01629	SlogP: 4.4509	Reactive groups: 0

Topological Properties
Globularity: 0.0144903	Sterimol/B1: 2.45263	Sterimol/B2: 2.56214	Sterimol/B3: 3.5294
Sterimol/B4: 8.17646	Sterimol/L: 18.0644

Surface and Volume Properties
Accessible surface: 614.507	Positive charged surface: 275.074	Negative charged surface: 339.433	Volume: 316.5
Hydrophobic surface: 528.424	Hydrophilic surface: 86.083

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.