MMsINC Database Search


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MMsINC code: MMs00001234

Type: Neutral
Formula: C₁₆H₁₆BrNO₃

SMILES:

Brc1cc(ccc1OCc1ccccc1)C(N)CC(O)=O

InChI:

InChI=1/C16H16BrNO3/c17-13-8-12(14(18)9-16(19)20)6-7-15(13)21-10-11-4-2-1-3-5-11/h1-8,14H,9-10,18H2,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7211 kcal/mol

Physical Properties
Molecular Weight: 350.212 g/mol	logS: -3.83623	SlogP: 3.8645	Reactive groups: 0

Topological Properties
Globularity: 0.053045	Sterimol/B1: 3.46264	Sterimol/B2: 3.96715	Sterimol/B3: 4.07696
Sterimol/B4: 4.29414	Sterimol/L: 18.1665

Surface and Volume Properties
Accessible surface: 565.543	Positive charged surface: 286.163	Negative charged surface: 279.38	Volume: 291.5
Hydrophobic surface: 426.37	Hydrophilic surface: 139.173

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.