MMsINC Database Search


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MMsINC code: MMs01525895

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1C(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

InChI=1/C16H13Cl2NO4/c1-22-12-5-3-11(4-6-12)19-15(20)9-23-16(21)13-7-2-10(17)8-14(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)=90.7683 kcal/mol

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

Topological Properties
Globularity: 0.0127133	Sterimol/B1: 2.53732	Sterimol/B2: 3.25419	Sterimol/B3: 3.66475
Sterimol/B4: 5.36462	Sterimol/L: 19.8817

Surface and Volume Properties
Accessible surface: 591.54	Positive charged surface: 309.587	Negative charged surface: 281.953	Volume: 300
Hydrophobic surface: 505.556	Hydrophilic surface: 85.984

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.