MMsINC Database Search


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MMsINC code: MMs03070225

Type: Ionized
Formula: C₁₇H₁₃BrNO₂-

SMILES:

Brc1cc(ccc1)-c1[nH]c2c(cccc2C)c1CC(=O)[O-]

InChI:

InChI=1/C17H14BrNO2/c1-10-4-2-7-13-14(9-15(20)21)17(19-16(10)13)11-5-3-6-12(18)8-11/h2-8,19H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5627 kcal/mol

Physical Properties
Molecular Weight: 343.2 g/mol	logS: -5.61214	SlogP: 3.19819	Reactive groups: 0

Topological Properties
Globularity: 0.0721218	Sterimol/B1: 2.02091	Sterimol/B2: 3.50491	Sterimol/B3: 3.65069
Sterimol/B4: 8.65962	Sterimol/L: 14.0827

Surface and Volume Properties
Accessible surface: 524.267	Positive charged surface: 226.602	Negative charged surface: 293.887	Volume: 290.25
Hydrophobic surface: 437.937	Hydrophilic surface: 86.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs03070224
PUBCHEM-ZINC03752457