MMsINC Database Search


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MMsINC code: MMs00043175

Type: Neutral
Formula: C₁₂H₉Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(OC)=O

InChI:

InChI=1/C12H9Cl2NO3/c1-6-9(12(16)17-2)11(15-18-6)10-7(13)4-3-5-8(10)14/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3023 kcal/mol

Physical Properties
Molecular Weight: 286.114 g/mol	logS: -4.59011	SlogP: 3.74342	Reactive groups: 0

Topological Properties
Globularity: 0.155343	Sterimol/B1: 3.17003	Sterimol/B2: 4.36173	Sterimol/B3: 4.43588
Sterimol/B4: 6.3827	Sterimol/L: 12.1333

Surface and Volume Properties
Accessible surface: 463.648	Positive charged surface: 216.499	Negative charged surface: 247.149	Volume: 234.375
Hydrophobic surface: 420.8	Hydrophilic surface: 42.848

Pharmacophoric Properties
Hydrogen bond donors: 0	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.