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ASINEX-ZINC03067824

MMsINC code: MMs00285283

Type: Ionized
Formula: C₂₁H₂₂NO₃-

SMILES:

O=C([O-])CCCCCNC(=O)\C(=C\c1ccccc1)\c1ccccc1

InChI:

InChI=1/C21H23NO3/c23-20(24)14-8-3-9-15-22-21(25)19(18-12-6-2-7-13-18)16-17-10-4-1-5-11-17/h1-2,4-7,10-13,16H,3,8-9,14-15H2,(H,22,25)(H,23,24)/p-1/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2078 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -4.55784	SlogP: 2.6537	Reactive groups: 0

Topological Properties
Globularity: 0.0652372	Sterimol/B1: 3.18339	Sterimol/B2: 3.69703	Sterimol/B3: 4.84126
Sterimol/B4: 6.559	Sterimol/L: 20.1949

Surface and Volume Properties
Accessible surface: 642.483	Positive charged surface: 392.64	Negative charged surface: 249.843	Volume: 347.375
Hydrophobic surface: 502.505	Hydrophilic surface: 139.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00285282
ASINEX-ZINC03067824