MMsINC Database Search


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

MMsINC code: MMs00946613

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CCC(=O)NCc2ccccc2)C1=O

InChI:

InChI=1/C21H21NO4/c1-13-16-8-10-18(23)14(2)20(16)26-21(25)17(13)9-11-19(24)22-12-15-6-4-3-5-7-15/h3-8,10,23H,9,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2065 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.61382	SlogP: 3.75612	Reactive groups: 0

Topological Properties
Globularity: 0.0626942	Sterimol/B1: 2.13145	Sterimol/B2: 3.71201	Sterimol/B3: 4.37104
Sterimol/B4: 6.95898	Sterimol/L: 19.2749

Surface and Volume Properties
Accessible surface: 628.532	Positive charged surface: 378.167	Negative charged surface: 250.365	Volume: 340.625
Hydrophobic surface: 487.353	Hydrophilic surface: 141.179

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.