MMsINC Database Search


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MMsINC code: MMs00187485

Type: Neutral
Formula: C₁₆H₉Cl₂NO₄

SMILES:

Clc1cc(ccc1Cl)C=1OC(=O)c2cc(OC(=O)C)ccc2N=1

InChI:

InChI=1/C16H9Cl2NO4/c1-8(20)22-10-3-5-14-11(7-10)16(21)23-15(19-14)9-2-4-12(17)13(18)6-9/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.607 kcal/mol

Physical Properties
Molecular Weight: 350.157 g/mol	logS: -6.33726	SlogP: 4.1674	Reactive groups: 0

Topological Properties
Globularity: 0.015249	Sterimol/B1: 2.82768	Sterimol/B2: 3.13982	Sterimol/B3: 4.51127
Sterimol/B4: 5.08649	Sterimol/L: 18.3555

Surface and Volume Properties
Accessible surface: 555.338	Positive charged surface: 233.391	Negative charged surface: 321.947	Volume: 285.375
Hydrophobic surface: 442.828	Hydrophilic surface: 112.51

Pharmacophoric Properties
Hydrogen bond donors: 0	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.