MMsINC Database Search


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MMsINC code: MMs00723432

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₅

SMILES:

Clc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc(Cl)c1O

InChI:

InChI=1/C16H15Cl2NO5/c1-22-12-4-8(5-13(23-2)15(12)24-3)16(21)19-9-6-10(17)14(20)11(18)7-9/h4-7,20H,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.469 kcal/mol

Physical Properties
Molecular Weight: 372.204 g/mol	logS: -4.61264	SlogP: 3.9771	Reactive groups: 0

Topological Properties
Globularity: 0.0306813	Sterimol/B1: 2.21078	Sterimol/B2: 3.03412	Sterimol/B3: 3.56612
Sterimol/B4: 9.45848	Sterimol/L: 16.8801

Surface and Volume Properties
Accessible surface: 599.56	Positive charged surface: 368.416	Negative charged surface: 231.144	Volume: 314.375
Hydrophobic surface: 502.221	Hydrophilic surface: 97.339

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.