MMsINC Database Search


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MMsINC code: MMs02543040

Type: Neutral
Formula: C₁₇H₁₁BrClNO₂

SMILES:

Brc1cc2c(nc(-c3ccc(Cl)cc3)c(C)c2C(O)=O)cc1

InChI:

InChI=1/C17H11BrClNO2/c1-9-15(17(21)22)13-8-11(18)4-7-14(13)20-16(9)10-2-5-12(19)6-3-10/h2-8H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3387 kcal/mol

Physical Properties
Molecular Weight: 376.637 g/mol	logS: -6.32315	SlogP: 5.32432	Reactive groups: 0

Topological Properties
Globularity: 0.0435062	Sterimol/B1: 2.93479	Sterimol/B2: 3.18113	Sterimol/B3: 3.23839
Sterimol/B4: 7.12417	Sterimol/L: 16.9081

Surface and Volume Properties
Accessible surface: 542.064	Positive charged surface: 197.827	Negative charged surface: 337.204	Volume: 295.75
Hydrophobic surface: 443.946	Hydrophilic surface: 98.118

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02543041
OAKWOOD-ZINC00647371