MMsINC Database Search


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MMsINC code: MMs02087532

Type: Neutral
Formula: C₁₄H₁₉BrN₂O₃

SMILES:

Brc1ccccc1NC(=O)CC(NCC(C)C)C(O)=O

InChI:

InChI=1/C14H19BrN2O3/c1-9(2)8-16-12(14(19)20)7-13(18)17-11-6-4-3-5-10(11)15/h3-6,9,12,16H,7-8H2,1-2H3,(H,17,18)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6819 kcal/mol

Physical Properties
Molecular Weight: 343.221 g/mol	logS: -3.05281	SlogP: 2.4765	Reactive groups: 0

Topological Properties
Globularity: 0.0910742	Sterimol/B1: 2.37013	Sterimol/B2: 3.41606	Sterimol/B3: 4.68552
Sterimol/B4: 8.30364	Sterimol/L: 14.0891

Surface and Volume Properties
Accessible surface: 551.405	Positive charged surface: 318.364	Negative charged surface: 233.041	Volume: 289.5
Hydrophobic surface: 401.279	Hydrophilic surface: 150.126

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.