MMsINC Database Search


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MMsINC code: MMs01401711

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1ccc(Cl)cc1C(OCC(=O)Nc1ccccc1OC)=O

InChI:

InChI=1/C16H13Cl2NO4/c1-22-14-5-3-2-4-13(14)19-15(20)9-23-16(21)11-8-10(17)6-7-12(11)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)=95.2071 kcal/mol

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

Topological Properties
Globularity: 0.0146533	Sterimol/B1: 2.38401	Sterimol/B2: 2.92896	Sterimol/B3: 3.53264
Sterimol/B4: 7.20011	Sterimol/L: 17.0093

Surface and Volume Properties
Accessible surface: 584.468	Positive charged surface: 307.041	Negative charged surface: 277.427	Volume: 300.25
Hydrophobic surface: 507.1	Hydrophilic surface: 77.368

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.