MMsINC Database Search


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MMsINC code: MMs00602589

Type: Neutral
Formula: C₁₇H₁₃BrO₃

SMILES:

Brc1ccc(cc1)C(=O)c1c2cc(OC)ccc2oc1C

InChI:

InChI=1/C17H13BrO3/c1-10-16(17(19)11-3-5-12(18)6-4-11)14-9-13(20-2)7-8-15(14)21-10/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2423 kcal/mol

Physical Properties
Molecular Weight: 345.192 g/mol	logS: -6.35718	SlogP: 4.74332	Reactive groups: 0

Topological Properties
Globularity: 0.11548	Sterimol/B1: 2.5091	Sterimol/B2: 4.11224	Sterimol/B3: 4.20312
Sterimol/B4: 8.73187	Sterimol/L: 14.4181

Surface and Volume Properties
Accessible surface: 539.515	Positive charged surface: 264.136	Negative charged surface: 273.324	Volume: 286.5
Hydrophobic surface: 487.97	Hydrophilic surface: 51.545

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.