MMsINC Database Search


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MMsINC code: MMs02893624

Type: Ionized
Formula: C₁₇H₁₀BrClNO₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5226 kcal/mol

Physical Properties
Molecular Weight: 375.629 g/mol	logS: -6.5836	SlogP: 3.98962	Reactive groups: 0

Topological Properties
Globularity: 0.0266434	Sterimol/B1: 2.1214	Sterimol/B2: 2.45696	Sterimol/B3: 3.15931
Sterimol/B4: 9.0102	Sterimol/L: 15.7368

Surface and Volume Properties
Accessible surface: 536.175	Positive charged surface: 181.347	Negative charged surface: 344.589	Volume: 297.5
Hydrophobic surface: 441.451	Hydrophilic surface: 94.724

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

search links for this molecule:

Parent related molecule:

MMs02893623
PUBCHEM-ZINC02526024