MMsINC Database Search


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MMsINC code: MMs02956796

Type: Ionized
Formula: C₁₇H₁₃BrNO₄-

SMILES:

Brc1ccc(cc1)C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)[O-]

InChI:

InChI=1/C17H14BrNO4/c1-23-14-8-2-11(3-9-14)10-15(17(21)22)19-16(20)12-4-6-13(18)7-5-12/h2-10H,1H3,(H,19,20)(H,21,22)/p-1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5303 kcal/mol

Physical Properties
Molecular Weight: 375.198 g/mol	logS: -5.26734	SlogP: 1.9785	Reactive groups: 0

Topological Properties
Globularity: 0.0237624	Sterimol/B1: 2.71763	Sterimol/B2: 3.87488	Sterimol/B3: 4.41988
Sterimol/B4: 4.42568	Sterimol/L: 20.0951

Surface and Volume Properties
Accessible surface: 591.617	Positive charged surface: 275.841	Negative charged surface: 315.776	Volume: 308.125
Hydrophobic surface: 475.378	Hydrophilic surface: 116.239

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:

MMs02956795
PUBCHEM-ZINC02903887