MMsINC Database Search


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

MMsINC code: MMs02484687

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(CCN(CCO)CCO)c1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1

InChI:

InChI=1/C20H21NO6/c22-10-7-21(8-11-23)9-12-27-16-6-5-15(24)17-18(16)20(26)14-4-2-1-3-13(14)19(17)25/h1-6,22-24H,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.629 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -3.06624	SlogP: 0.833	Reactive groups: 0

Topological Properties
Globularity: 0.117584	Sterimol/B1: 3.28269	Sterimol/B2: 3.88677	Sterimol/B3: 4.46432
Sterimol/B4: 8.85951	Sterimol/L: 14.349

Surface and Volume Properties
Accessible surface: 595.819	Positive charged surface: 435.465	Negative charged surface: 160.355	Volume: 340.125
Hydrophobic surface: 433.081	Hydrophilic surface: 162.738

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs02484688
NCID-ZINC05663859