MMsINC Database Search


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MMsINC code: MMs00000301

Type: Neutral
Formula: C₁₁H₁₀BrNO₂

SMILES:

Brc1cc2cc([nH]c2cc1)C(OCC)=O

InChI:

InChI=1/C11H10BrNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3453 kcal/mol

Physical Properties
Molecular Weight: 268.11 g/mol	logS: -3.62703	SlogP: 3.1071	Reactive groups: 0

Topological Properties
Globularity: 0.0103121	Sterimol/B1: 2.37527	Sterimol/B2: 2.37598	Sterimol/B3: 3.28595
Sterimol/B4: 4.88081	Sterimol/L: 15.7291

Surface and Volume Properties
Accessible surface: 450.102	Positive charged surface: 218.245	Negative charged surface: 226.444	Volume: 215.75
Hydrophobic surface: 356.743	Hydrophilic surface: 93.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.