MMsINC Database Search


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MMsINC code: MMs00066157

Type: Neutral
Formula: C₁₄H₁₆BrNO₃

SMILES:

BrCCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C14H16BrNO3/c1-3-19-14(18)13-9(2)16(7-6-15)12-5-4-10(17)8-11(12)13/h4-5,8,17H,3,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.013 kcal/mol

Physical Properties
Molecular Weight: 326.19 g/mol	logS: -3.3227	SlogP: 3.49332	Reactive groups: 1

Topological Properties
Globularity: 0.101073	Sterimol/B1: 2.25367	Sterimol/B2: 4.88599	Sterimol/B3: 5.40916
Sterimol/B4: 6.68499	Sterimol/L: 14.1231

Surface and Volume Properties
Accessible surface: 534.236	Positive charged surface: 278.972	Negative charged surface: 249.51	Volume: 274.125
Hydrophobic surface: 326.527	Hydrophilic surface: 207.709

Pharmacophoric Properties
Hydrogen bond donors: 1	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.