MMsINC Database Search


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MMsINC code: MMs01627269

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₃

SMILES:

Clc1c(cccc1Cl)C(=O)Nc1cc(ccc1C)C(OC)=O

InChI:

InChI=1/C16H13Cl2NO3/c1-9-6-7-10(16(21)22-2)8-13(9)19-15(20)11-4-3-5-12(17)14(11)18/h3-8H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0894 kcal/mol

Physical Properties
Molecular Weight: 338.19 g/mol	logS: -5.36565	SlogP: 4.34072	Reactive groups: 0

Topological Properties
Globularity: 0.0183767	Sterimol/B1: 2.24157	Sterimol/B2: 2.83512	Sterimol/B3: 2.95518
Sterimol/B4: 9.00726	Sterimol/L: 16.4654

Surface and Volume Properties
Accessible surface: 557.866	Positive charged surface: 289.433	Negative charged surface: 268.434	Volume: 292
Hydrophobic surface: 497.251	Hydrophilic surface: 60.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.