MMsINC Database Search


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MMsINC code: MMs02686081

Type: Ionized
Formula: C₁₅H₁₁BrNO₄-

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(OCC(=O)[O-])cc1

InChI:

InChI=1/C15H12BrNO4/c16-11-3-1-2-10(8-11)15(20)17-12-4-6-13(7-5-12)21-9-14(18)19/h1-8H,9H2,(H,17,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1213 kcal/mol

Physical Properties
Molecular Weight: 349.16 g/mol	logS: -4.75193	SlogP: 1.8301	Reactive groups: 0

Topological Properties
Globularity: 0.0193359	Sterimol/B1: 2.30105	Sterimol/B2: 3.04207	Sterimol/B3: 3.66752
Sterimol/B4: 6.03989	Sterimol/L: 17.7762

Surface and Volume Properties
Accessible surface: 541.196	Positive charged surface: 227.605	Negative charged surface: 313.591	Volume: 278.5
Hydrophobic surface: 394.222	Hydrophilic surface: 146.974

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

search links for this molecule:

Parent related molecule:

MMs02686080
PUBCHEM-ZINC00450478