MMsINC Database Search


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MMsINC code: MMs02873535

Type: Ionized
Formula: C₁₇H₁₃BrNO₄-

SMILES:

Brc1cc(ccc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5643 kcal/mol

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

Topological Properties
Globularity: 0.0986723	Sterimol/B1: 3.47931	Sterimol/B2: 3.86428	Sterimol/B3: 4.07804
Sterimol/B4: 8.79098	Sterimol/L: 13.8197

Surface and Volume Properties
Accessible surface: 570.589	Positive charged surface: 267.052	Negative charged surface: 303.538	Volume: 307.875
Hydrophobic surface: 445.383	Hydrophilic surface: 125.206

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:

MMs02873534
PUBCHEM-ZINC02117187