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PEPTECH-ZINC02385811

MMsINC code: MMs02616266

Type: Ionized
Formula: C₂₅H₂₁BrNO₄-

SMILES:

Brc1ccc(cc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]

InChI:

InChI=1/C25H22BrNO4/c26-17-11-9-16(10-12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0996 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 479.35 g/mol	logS: -7.15061	SlogP: 4.03887	Reactive groups: 0

Topological Properties
Globularity: 0.144841	Sterimol/B1: 3.9424	Sterimol/B2: 4.38554	Sterimol/B3: 5.31852
Sterimol/B4: 7.97006	Sterimol/L: 15.8384

Surface and Volume Properties
Accessible surface: 682.753	Positive charged surface: 320.385	Negative charged surface: 353.372	Volume: 419.875
Hydrophobic surface: 554.2	Hydrophilic surface: 128.553

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

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Parent related molecule:

MMs02616265
PEPTECH-ZINC02385811