MMsINC Database Search


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MMsINC code: MMs00581191

Type: Ionized
Formula: C₁₈H₁₁BrNO₂-

SMILES:

Brc1ccc(cc1)\C=C\c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H12BrNO2/c19-13-8-5-12(6-9-13)7-10-14-11-16(18(21)22)15-3-1-2-4-17(15)20-14/h1-11H,(H,21,22)/p-1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3388 kcal/mol

Physical Properties
Molecular Weight: 353.195 g/mol	logS: -5.69386	SlogP: 3.5312	Reactive groups: 0

Topological Properties
Globularity: 0.0160782	Sterimol/B1: 2.64355	Sterimol/B2: 3.05045	Sterimol/B3: 3.55023
Sterimol/B4: 6.82478	Sterimol/L: 17.8108

Surface and Volume Properties
Accessible surface: 562.624	Positive charged surface: 221.817	Negative charged surface: 334.944	Volume: 296.25
Hydrophobic surface: 459.322	Hydrophilic surface: 103.302

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

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Parent related molecule:

MMs00581190
CHEMBLOCK-ZINC06430579