MMsINC Database Search


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MMsINC code: MMs02093331

Type: Neutral
Formula: C₇H₆BrNO₃

SMILES:

Brc1cc(cnc1O)C(OC)=O

InChI:

InChI=1/C7H6BrNO3/c1-12-7(11)4-2-5(8)6(10)9-3-4/h2-3H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.484 kcal/mol

Physical Properties
Molecular Weight: 232.033 g/mol	logS: -1.54817	SlogP: 1.3363	Reactive groups: 0

Topological Properties
Globularity: 0.0155537	Sterimol/B1: 2.3446	Sterimol/B2: 2.4034	Sterimol/B3: 3.31816
Sterimol/B4: 4.47659	Sterimol/L: 11.6497

Surface and Volume Properties
Accessible surface: 365.738	Positive charged surface: 203.688	Negative charged surface: 162.051	Volume: 164.875
Hydrophobic surface: 253.114	Hydrophilic surface: 112.624

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.