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APOLLO-ZINC01703679

MMsINC code: MMs00049851

Type: Ionized
Formula: C₇H₅BrNO₂-

SMILES:

Brc1cccc(C(=O)[O-])c1N

InChI:

InChI=1/C7H6BrNO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,9H2,(H,10,11)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8379 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 215.026 g/mol	logS: -2.426	SlogP: 0.3948	Reactive groups: 0

Topological Properties
Globularity: 3.0001e-08	Sterimol/B1: 2.16558	Sterimol/B2: 2.16642	Sterimol/B3: 3.1193
Sterimol/B4: 6.30169	Sterimol/L: 9.35703

Surface and Volume Properties
Accessible surface: 327.962	Positive charged surface: 117.772	Negative charged surface: 210.19	Volume: 151.75
Hydrophobic surface: 209.046	Hydrophilic surface: 118.916

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

search links for this molecule:

Parent related molecule:

MMs00049850
APOLLO-ZINC01703679