MMsINC Database Search


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

MMsINC code: MMs01939270

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O1c2cc(OC(C(=O)NCCCO)C)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C19H23NO5/c1-12(18(22)20-9-4-10-21)24-13-7-8-15-14-5-2-3-6-16(14)19(23)25-17(15)11-13/h7-8,11-12,21H,2-6,9-10H2,1H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2874 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -4.59614	SlogP: 2.1991	Reactive groups: 0

Topological Properties
Globularity: 0.0324134	Sterimol/B1: 2.16364	Sterimol/B2: 4.83068	Sterimol/B3: 4.90137
Sterimol/B4: 5.44611	Sterimol/L: 20.7301

Surface and Volume Properties
Accessible surface: 615.998	Positive charged surface: 426.11	Negative charged surface: 189.888	Volume: 326.25
Hydrophobic surface: 434.771	Hydrophilic surface: 181.227

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.