MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03068950

Type: Ionized
Formula: C₂₁H₂₂NO₃-

SMILES:

O(CC)c1ccc(cc1C(C)(C)C)-c1cn2c(C=CC=C2)c1C(=O)[O-]

InChI:

InChI=1/C21H23NO3/c1-5-25-18-10-9-14(12-16(18)21(2,3)4)15-13-22-11-7-6-8-17(22)19(15)20(23)24/h6-13H,5H2,1-4H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9395 kcal/mol

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -5.51577	SlogP: 3.7123	Reactive groups: 0

Topological Properties
Globularity: 0.0784397	Sterimol/B1: 3.05918	Sterimol/B2: 3.06855	Sterimol/B3: 4.80797
Sterimol/B4: 7.19668	Sterimol/L: 16.8402

Surface and Volume Properties
Accessible surface: 600.93	Positive charged surface: 348.771	Negative charged surface: 252.159	Volume: 340.625
Hydrophobic surface: 442.048	Hydrophilic surface: 158.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03068949
PUBCHEM-ZINC03748482