MMsINC Database Search


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MMsINC code: MMs00583560

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C15H11Cl2NO3/c1-21-15(20)9-5-2-3-8-12(9)18-14(19)13-10(16)6-4-7-11(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)=74.799 kcal/mol

Physical Properties
Molecular Weight: 324.163 g/mol	logS: -5.20518	SlogP: 4.0323	Reactive groups: 0

Topological Properties
Globularity: 0.0646843	Sterimol/B1: 1.9851	Sterimol/B2: 3.4149	Sterimol/B3: 4.67191
Sterimol/B4: 8.96762	Sterimol/L: 13.6291

Surface and Volume Properties
Accessible surface: 517.45	Positive charged surface: 260.675	Negative charged surface: 256.775	Volume: 274
Hydrophobic surface: 465.1	Hydrophilic surface: 52.35

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.