MMsINC Database Search


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MMsINC code: MMs00124493

Type: Neutral
Formula: C₁₃H₁₃BrClNO₂

SMILES:

BrC=1C(Oc2c(ccc(N(CC)CC)c2)C=1Cl)=O

InChI:

InChI=1/C13H13BrClNO2/c1-3-16(4-2)8-5-6-9-10(7-8)18-13(17)11(14)12(9)15/h5-7H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1059 kcal/mol

Physical Properties
Molecular Weight: 330.609 g/mol	logS: -5.34274	SlogP: 3.863	Reactive groups: 0

Topological Properties
Globularity: 0.0683832	Sterimol/B1: 2.21831	Sterimol/B2: 2.68212	Sterimol/B3: 3.94185
Sterimol/B4: 6.52844	Sterimol/L: 13.8801

Surface and Volume Properties
Accessible surface: 489.523	Positive charged surface: 233.417	Negative charged surface: 256.106	Volume: 263.625
Hydrophobic surface: 370.744	Hydrophilic surface: 118.779

Pharmacophoric Properties
Hydrogen bond donors: 0	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.