MMsINC Database Search


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MMsINC code: MMs02648780

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₃

SMILES:

Clc1c(cccc1Cl)C(Oc1cc(NC(=O)C)ccc1)=O

InChI:

InChI=1/C15H11Cl2NO3/c1-9(19)18-10-4-2-5-11(8-10)21-15(20)12-6-3-7-13(16)14(12)17/h2-8H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0304 kcal/mol

Physical Properties
Molecular Weight: 324.163 g/mol	logS: -5.17697	SlogP: 4.171	Reactive groups: 0

Topological Properties
Globularity: 0.054209	Sterimol/B1: 2.7287	Sterimol/B2: 2.99104	Sterimol/B3: 4.33221
Sterimol/B4: 6.70771	Sterimol/L: 16.2757

Surface and Volume Properties
Accessible surface: 531.976	Positive charged surface: 251.32	Negative charged surface: 280.656	Volume: 273.75
Hydrophobic surface: 462.108	Hydrophilic surface: 69.868

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.