MMsINC Database Search


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MMsINC code: MMs02990157

Type: Neutral
Formula: C₁₄H₁₂BrNO₂

SMILES:

Brc1cc(NC(=O)Cc2ccccc2)ccc1O

InChI:

InChI=1/C14H12BrNO2/c15-12-9-11(6-7-13(12)17)16-14(18)8-10-4-2-1-3-5-10/h1-7,9,17H,8H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4032 kcal/mol

Physical Properties
Molecular Weight: 306.159 g/mol	logS: -4.14478	SlogP: 3.33587	Reactive groups: 0

Topological Properties
Globularity: 0.0750581	Sterimol/B1: 3.18931	Sterimol/B2: 3.37845	Sterimol/B3: 4.17154
Sterimol/B4: 4.74151	Sterimol/L: 15.3295

Surface and Volume Properties
Accessible surface: 498.681	Positive charged surface: 247.641	Negative charged surface: 251.04	Volume: 252.5
Hydrophobic surface: 417.464	Hydrophilic surface: 81.217

Pharmacophoric Properties
Hydrogen bond donors: 2	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.