MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00013594

Type: Ionized
Formula: C₁₄H₁₇BrNO₄-

SMILES:

Brc1ccc(cc1)C(NC(OC(C)(C)C)=O)CC(=O)[O-]

InChI:

InChI=1/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.88704 kcal/mol

Physical Properties
Molecular Weight: 343.197 g/mol	logS: -3.81806	SlogP: 2.2504	Reactive groups: 0

Topological Properties
Globularity: 0.152443	Sterimol/B1: 3.32688	Sterimol/B2: 4.07507	Sterimol/B3: 4.36453
Sterimol/B4: 8.28043	Sterimol/L: 13.49

Surface and Volume Properties
Accessible surface: 549.424	Positive charged surface: 281.231	Negative charged surface: 268.193	Volume: 285.75
Hydrophobic surface: 391.043	Hydrophilic surface: 158.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00013593
ACROSORGANICS-ZINC02389430