MMsINC Database Search


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

MMsINC code: MMs00630368

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(CC)c1ccc(-n2c3c(cc(OC)cc3)c(C(OC)=O)c2C)cc1

InChI:

InChI=1/C20H21NO4/c1-5-25-15-8-6-14(7-9-15)21-13(2)19(20(22)24-4)17-12-16(23-3)10-11-18(17)21/h6-12H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.95 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.51574	SlogP: 4.13282	Reactive groups: 0

Topological Properties
Globularity: 0.0428165	Sterimol/B1: 3.36721	Sterimol/B2: 3.80064	Sterimol/B3: 6.11141
Sterimol/B4: 6.68395	Sterimol/L: 16.9856

Surface and Volume Properties
Accessible surface: 630.001	Positive charged surface: 425.402	Negative charged surface: 198.093	Volume: 336.5
Hydrophobic surface: 547.78	Hydrophilic surface: 82.221

Pharmacophoric Properties
Hydrogen bond donors: 0	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.