MMsINC Database Search


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MMsINC code: MMs00886977

Type: Neutral
Formula: C₂₀H₁₄BrClN₂O₃

SMILES:

Brc1oc(cc1)C(=O)N1CC(=O)Nc2c(cc(Cl)cc2)C1c1ccccc1

InChI:

InChI=1/C20H14BrClN2O3/c21-17-9-8-16(27-17)20(26)24-11-18(25)23-15-7-6-13(22)10-14(15)19(24)12-4-2-1-3-5-12/h1-10,19H,11H2,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.082 kcal/mol

Physical Properties
Molecular Weight: 445.7 g/mol	logS: -7.19926	SlogP: 4.9749	Reactive groups: 0

Topological Properties
Globularity: 0.520096	Sterimol/B1: 2.61402	Sterimol/B2: 4.62803	Sterimol/B3: 6.52354
Sterimol/B4: 8.98959	Sterimol/L: 13.1211

Surface and Volume Properties
Accessible surface: 590.532	Positive charged surface: 229.513	Negative charged surface: 361.02	Volume: 350.125
Hydrophobic surface: 493.33	Hydrophilic surface: 97.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.