MMsINC Database Search


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

MMsINC code: MMs01789557

Type: Neutral
Formula: C₂₁H₁₉NO₇

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)CNc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C21H19NO7/c1-26-14-5-7-15-13(9-19(23)29-18(15)10-14)11-22-17-8-12(20(24)27-2)4-6-16(17)21(25)28-3/h4-10,22H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.155 kcal/mol

Physical Properties
Molecular Weight: 397.383 g/mol	logS: -5.18523	SlogP: 2.6829	Reactive groups: 0

Topological Properties
Globularity: 0.201096	Sterimol/B1: 2.05291	Sterimol/B2: 3.62435	Sterimol/B3: 9.08406
Sterimol/B4: 9.34759	Sterimol/L: 16.9594

Surface and Volume Properties
Accessible surface: 669.707	Positive charged surface: 465.142	Negative charged surface: 204.565	Volume: 357.875
Hydrophobic surface: 516.343	Hydrophilic surface: 153.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.