MMsINC Database Search


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MMsINC code: MMs03251354

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1C(Oc1ccc(NC(=O)C)cc1)=O

InChI:

InChI=1/C15H11Cl2NO3/c1-9(19)18-11-3-5-12(6-4-11)21-15(20)13-7-2-10(16)8-14(13)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)=84.7962 kcal/mol

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

Topological Properties
Globularity: 0.0506468	Sterimol/B1: 2.78097	Sterimol/B2: 3.87173	Sterimol/B3: 4.38186
Sterimol/B4: 4.49924	Sterimol/L: 18.3231

Surface and Volume Properties
Accessible surface: 534.259	Positive charged surface: 240.509	Negative charged surface: 293.75	Volume: 274.875
Hydrophobic surface: 461.459	Hydrophilic surface: 72.8

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.