MMsINC Database Search


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MMsINC code: MMs00592681

Type: Neutral
Formula: C₁₄H₁₁BrO₂

SMILES:

Brc1ccc(cc1)COc1ccc(cc1)C=O

InChI:

InChI=1/C14H11BrO2/c15-13-5-1-12(2-6-13)10-17-14-7-3-11(9-16)4-8-14/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0628 kcal/mol

Physical Properties
Molecular Weight: 291.144 g/mol	logS: -4.29966	SlogP: 4.107	Reactive groups: 1

Topological Properties
Globularity: 0.0673863	Sterimol/B1: 2.41989	Sterimol/B2: 3.34201	Sterimol/B3: 4.14494
Sterimol/B4: 4.81681	Sterimol/L: 16.7407

Surface and Volume Properties
Accessible surface: 485.35	Positive charged surface: 225.499	Negative charged surface: 259.851	Volume: 244.25
Hydrophobic surface: 413.596	Hydrophilic surface: 71.754

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.