MMsINC Database Search


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MMsINC code: MMs00042701

Type: Neutral
Formula: C₁₂H₉Cl₂NO₃

SMILES:

ClC(Cl)C(=O)C=1C(=O)N(c2c(cccc2)C=1O)C

InChI:

InChI=1/C12H9Cl2NO3/c1-15-7-5-3-2-4-6(7)9(16)8(12(15)18)10(17)11(13)14/h2-5,11,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1368 kcal/mol

Physical Properties
Molecular Weight: 286.114 g/mol	logS: -3.53551	SlogP: 2.7248	Reactive groups: 1

Topological Properties
Globularity: 0.0584204	Sterimol/B1: 2.14333	Sterimol/B2: 3.16626	Sterimol/B3: 4.33865
Sterimol/B4: 7.32232	Sterimol/L: 13.4799

Surface and Volume Properties
Accessible surface: 442.219	Positive charged surface: 197.294	Negative charged surface: 244.925	Volume: 231.375
Hydrophobic surface: 239.69	Hydrophilic surface: 202.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.