MMsINC Database Search


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

MMsINC code: MMs02732237

Type: Neutral
Formula: C₁₈H₂₄N₂O₅

SMILES:

O1CCN(CC1)CC(O)COc1cc2c([nH]cc2CC(OC)=O)cc1

InChI:

InChI=1/C18H24N2O5/c1-23-18(22)8-13-10-19-17-3-2-15(9-16(13)17)25-12-14(21)11-20-4-6-24-7-5-20/h2-3,9-10,14,19,21H,4-8,11-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9127 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -2.15519	SlogP: 0.95527	Reactive groups: 1

Topological Properties
Globularity: 0.0438237	Sterimol/B1: 2.38291	Sterimol/B2: 2.4542	Sterimol/B3: 4.83079
Sterimol/B4: 8.9779	Sterimol/L: 18.3368

Surface and Volume Properties
Accessible surface: 637.543	Positive charged surface: 492.001	Negative charged surface: 141.747	Volume: 333.25
Hydrophobic surface: 492.718	Hydrophilic surface: 144.825

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02732238
PUBCHEM-ZINC00712284