MMsINC Database Search


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MMsINC code: MMs02570248

Type: Neutral
Formula: C₁₆H₁₂Cl₃NO₄

SMILES:

Clc1cc(NC(=O)COC(=O)COc2ccc(Cl)cc2)cc(Cl)c1

InChI:

InChI=1/C16H12Cl3NO4/c17-10-1-3-14(4-2-10)23-9-16(22)24-8-15(21)20-13-6-11(18)5-12(19)7-13/h1-7H,8-9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8743 kcal/mol

Physical Properties
Molecular Weight: 388.634 g/mol	logS: -6.04273	SlogP: 4.2075	Reactive groups: 1

Topological Properties
Globularity: 0.0105708	Sterimol/B1: 2.80386	Sterimol/B2: 2.82116	Sterimol/B3: 3.52118
Sterimol/B4: 6.54119	Sterimol/L: 21.3582

Surface and Volume Properties
Accessible surface: 630.899	Positive charged surface: 260.296	Negative charged surface: 370.603	Volume: 316.375
Hydrophobic surface: 535.49	Hydrophilic surface: 95.409

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.