MMsINC Database Search


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MMsINC code: MMs02258534

Type: Neutral
Formula: C₁₄H₁₁BrClNO₂

SMILES:

Brc1cc(C(=O)Nc2cc(Cl)c(cc2)C)c(O)cc1

InChI:

InChI=1/C14H11BrClNO2/c1-8-2-4-10(7-12(8)16)17-14(19)11-6-9(15)3-5-13(11)18/h2-7,18H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.957 kcal/mol

Physical Properties
Molecular Weight: 340.604 g/mol	logS: -4.97807	SlogP: 4.36882	Reactive groups: 0

Topological Properties
Globularity: 0.0235733	Sterimol/B1: 2.74627	Sterimol/B2: 3.20596	Sterimol/B3: 4.24013
Sterimol/B4: 5.43368	Sterimol/L: 15.1972

Surface and Volume Properties
Accessible surface: 514.461	Positive charged surface: 215.115	Negative charged surface: 299.346	Volume: 264
Hydrophobic surface: 438.719	Hydrophilic surface: 75.742

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.