MMsINC Database Search


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MMsINC code: MMs02893623

Type: Neutral
Formula: C₁₇H₁₁BrClNO₂

SMILES:

Brc1ccc(cc1)-c1nc2c(ccc(Cl)c2C)c(c1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9598 kcal/mol

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

Topological Properties
Globularity: 0.00493942	Sterimol/B1: 2.14766	Sterimol/B2: 2.16092	Sterimol/B3: 2.51178
Sterimol/B4: 9.57278	Sterimol/L: 15.6961

Surface and Volume Properties
Accessible surface: 536.744	Positive charged surface: 207.996	Negative charged surface: 317.846	Volume: 296.75
Hydrophobic surface: 431.171	Hydrophilic surface: 105.573

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

MMs02893624
PUBCHEM-ZINC02526024