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MMsINC code: MMs01455591

Type: Neutral
Formula: C₁₆H₁₂Cl₃NO₄

SMILES:

Clc1c(C(OCC(=O)Nc2cc(OC)ccc2)=O)c(Cl)ccc1Cl

InChI:

InChI=1/C16H12Cl3NO4/c1-23-10-4-2-3-9(7-10)20-13(21)8-24-16(22)14-11(17)5-6-12(18)15(14)19/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)=86.624 kcal/mol

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

Topological Properties
Globularity: 0.0491465	Sterimol/B1: 3.81545	Sterimol/B2: 4.3567	Sterimol/B3: 4.49633
Sterimol/B4: 5.25216	Sterimol/L: 18.8433

Surface and Volume Properties
Accessible surface: 613.761	Positive charged surface: 286.972	Negative charged surface: 326.789	Volume: 313.625
Hydrophobic surface: 526.27	Hydrophilic surface: 87.491

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.