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MMsINC code: MMs02279270

Type: Ionized
Formula: C₁₄H₁₇BrNO₃-

SMILES:

BrC(C(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C14H18BrNO3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,16,17)(H,18,19)/p-1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5267 kcal/mol

Physical Properties
Molecular Weight: 327.198 g/mol	logS: -3.67305	SlogP: 1.30317	Reactive groups: 0

Topological Properties
Globularity: 0.172675	Sterimol/B1: 3.60054	Sterimol/B2: 3.77166	Sterimol/B3: 4.52225
Sterimol/B4: 6.97249	Sterimol/L: 11.6034

Surface and Volume Properties
Accessible surface: 494.214	Positive charged surface: 251.746	Negative charged surface: 242.468	Volume: 279.25
Hydrophobic surface: 289.874	Hydrophilic surface: 204.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02279269
NCID-ZINC01635533