MMsINC Database Search


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MMsINC code: MMs00883875

Type: Ionized
Formula: C₁₄H₁₇BrNO₄-

SMILES:

Brc1cc(OCC(=O)NC(CC(C)C)C(=O)[O-])ccc1

InChI:

InChI=1/C14H18BrNO4/c1-9(2)6-12(14(18)19)16-13(17)8-20-11-5-3-4-10(15)7-11/h3-5,7,9,12H,6,8H2,1-2H3,(H,16,17)(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.066 kcal/mol

Physical Properties
Molecular Weight: 343.197 g/mol	logS: -4.51393	SlogP: 1.1087	Reactive groups: 0

Topological Properties
Globularity: 0.0775358	Sterimol/B1: 2.40477	Sterimol/B2: 2.57391	Sterimol/B3: 4.90902
Sterimol/B4: 7.04415	Sterimol/L: 15.1015

Surface and Volume Properties
Accessible surface: 559.663	Positive charged surface: 281.49	Negative charged surface: 278.174	Volume: 288.25
Hydrophobic surface: 400.952	Hydrophilic surface: 158.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00883874
CHEMDIV-ZINC02679885