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PUBCHEM-ZINC02905893

MMsINC code: MMs02957217

Type: Ionized
Formula: C₂₁H₂₀BrN₂O₅-

SMILES:

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

InChI:

InChI=1/C21H21BrN2O5/c1-29-17-10-4-14(5-11-17)13-18(21(28)23-12-2-3-19(25)26)24-20(27)15-6-8-16(22)9-7-15/h4-11,13H,2-3,12H2,1H3,(H,23,28)(H,24,27)(H,25,26)/p-1/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1169 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 460.304 g/mol	logS: -5.5236	SlogP: 1.8749	Reactive groups: 0

Topological Properties
Globularity: 0.0903801	Sterimol/B1: 2.87657	Sterimol/B2: 3.39663	Sterimol/B3: 5.08084
Sterimol/B4: 10.2516	Sterimol/L: 19.6236

Surface and Volume Properties
Accessible surface: 729.548	Positive charged surface: 389.011	Negative charged surface: 340.536	Volume: 392.125
Hydrophobic surface: 562.563	Hydrophilic surface: 166.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02957216
PUBCHEM-ZINC02905893