MMsINC Database Search


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MMsINC code: MMs01525889

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1C(OCC(=O)Nc1cc(OC)ccc1)=O

InChI:

InChI=1/C16H13Cl2NO4/c1-22-12-4-2-3-11(8-12)19-15(20)9-23-16(21)13-6-5-10(17)7-14(13)18/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7869 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -5.282	SlogP: 3.7975	Reactive groups: 0

Topological Properties
Globularity: 0.01523	Sterimol/B1: 2.02427	Sterimol/B2: 3.67449	Sterimol/B3: 4.2961
Sterimol/B4: 4.73583	Sterimol/L: 19.9115

Surface and Volume Properties
Accessible surface: 588.44	Positive charged surface: 307.072	Negative charged surface: 281.367	Volume: 300.25
Hydrophobic surface: 502.604	Hydrophilic surface: 85.836

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.