MMsINC Database Search


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MMsINC code: MMs02376954

Type: Neutral
Formula: C₁₈H₁₆BrNO₃

SMILES:

Brc1n(c2c(cc(OC)cc2)c1CC(O)=O)Cc1ccccc1

InChI:

InChI=1/C18H16BrNO3/c1-23-13-7-8-16-14(9-13)15(10-17(21)22)18(19)20(16)11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1659 kcal/mol

Physical Properties
Molecular Weight: 374.234 g/mol	logS: -4.81959	SlogP: 4.35417	Reactive groups: 0

Topological Properties
Globularity: 0.105002	Sterimol/B1: 2.02825	Sterimol/B2: 2.97809	Sterimol/B3: 4.16036
Sterimol/B4: 10.1078	Sterimol/L: 13.4634

Surface and Volume Properties
Accessible surface: 557.218	Positive charged surface: 312.32	Negative charged surface: 240.824	Volume: 317.125
Hydrophobic surface: 448.024	Hydrophilic surface: 109.194

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02376955
NCID-ZINC01873040