MMsINC Database Search


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MMsINC code: MMs02900867

Type: Ionized
Formula: C₂₁H₂₂NO₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)\C=C\c1ccc(cc1)CCCCC

InChI:

InChI=1/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/p-1/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6738 kcal/mol

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -6.62534	SlogP: 3.43467	Reactive groups: 0

Topological Properties
Globularity: 0.0225574	Sterimol/B1: 2.70059	Sterimol/B2: 3.93897	Sterimol/B3: 4.32562
Sterimol/B4: 6.16955	Sterimol/L: 21.4125

Surface and Volume Properties
Accessible surface: 655.842	Positive charged surface: 382.123	Negative charged surface: 273.72	Volume: 344.125
Hydrophobic surface: 518.091	Hydrophilic surface: 137.751

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

search links for this molecule:

Parent related molecule:

MMs02900866
PUBCHEM-ZINC02558643