MMsINC Database Search


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

MMsINC code: MMs01586406

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)N(Cc1ccccc1)CC)=O

InChI:

InChI=1/C18H19NO5/c1-2-19(11-13-6-4-3-5-7-13)17(22)12-24-18(23)15-9-8-14(20)10-16(15)21/h3-10,20-21H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0638 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.2044	SlogP: 2.5697	Reactive groups: 0

Topological Properties
Globularity: 0.0562209	Sterimol/B1: 2.35665	Sterimol/B2: 3.14563	Sterimol/B3: 3.97939
Sterimol/B4: 8.91084	Sterimol/L: 17.0565

Surface and Volume Properties
Accessible surface: 588.439	Positive charged surface: 360.935	Negative charged surface: 227.503	Volume: 314
Hydrophobic surface: 410.748	Hydrophilic surface: 177.691

Pharmacophoric Properties
Hydrogen bond donors: 2	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.