MMsINC Database Search


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MMsINC code: MMs01401678

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1ccc(Cl)cc1C(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)13-8-10(17)2-7-14(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)=90.7114 kcal/mol

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

Topological Properties
Globularity: 0.0129049	Sterimol/B1: 2.53832	Sterimol/B2: 3.25592	Sterimol/B3: 4.88742
Sterimol/B4: 5.34891	Sterimol/L: 19.1009

Surface and Volume Properties
Accessible surface: 592.16	Positive charged surface: 309.947	Negative charged surface: 282.213	Volume: 301.375
Hydrophobic surface: 506.176	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.