MMsINC Database Search


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MMsINC code: MMs02747995

Type: Neutral
Formula: C₁₈H₁₃BrO₃

SMILES:

Brc1ccc(cc1)-c1oc(cc1)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H13BrO3/c1-21-15-8-4-13(5-9-15)18(20)17-11-10-16(22-17)12-2-6-14(19)7-3-12/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9968 kcal/mol

Physical Properties
Molecular Weight: 357.203 g/mol	logS: -6.74521	SlogP: 4.9487	Reactive groups: 0

Topological Properties
Globularity: 0.00384192	Sterimol/B1: 2.33589	Sterimol/B2: 2.41053	Sterimol/B3: 3.01305
Sterimol/B4: 8.55494	Sterimol/L: 15.1607

Surface and Volume Properties
Accessible surface: 560.033	Positive charged surface: 270.134	Negative charged surface: 289.899	Volume: 300
Hydrophobic surface: 510.976	Hydrophilic surface: 49.057

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.