MMsINC Database Search


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MMsINC code: MMs00454475

Type: Neutral
Formula: C₁₆H₁₂ClNO₆

SMILES:

Clc1cc2c(NC(=O)C(O)(c3ccc(O)cc3O)C2=O)cc1OC

InChI:

InChI=1/C16H12ClNO6/c1-24-13-6-11-8(5-10(13)17)14(21)16(23,15(22)18-11)9-3-2-7(19)4-12(9)20/h2-6,19-20,23H,1H3,(H,18,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.467 kcal/mol

Physical Properties
Molecular Weight: 349.726 g/mol	logS: -3.66685	SlogP: 2.0939	Reactive groups: 0

Topological Properties
Globularity: 0.238209	Sterimol/B1: 3.80042	Sterimol/B2: 4.54747	Sterimol/B3: 5.80819
Sterimol/B4: 5.98393	Sterimol/L: 13.3843

Surface and Volume Properties
Accessible surface: 529.862	Positive charged surface: 294.452	Negative charged surface: 235.409	Volume: 283.5
Hydrophobic surface: 324.34	Hydrophilic surface: 205.522

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.