MMsINC Database Search


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

MMsINC code: MMs00483906

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(Cc1ccccc1)C(=O)C(NC(OCc1ccccc1)=O)CO

InChI:

InChI=1/C18H19NO5/c20-11-16(17(21)23-12-14-7-3-1-4-8-14)19-18(22)24-13-15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4635 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.58136	SlogP: 2.5499	Reactive groups: 0

Topological Properties
Globularity: 0.0362314	Sterimol/B1: 3.31794	Sterimol/B2: 3.82466	Sterimol/B3: 3.90212
Sterimol/B4: 5.09457	Sterimol/L: 20.5616

Surface and Volume Properties
Accessible surface: 638.023	Positive charged surface: 386.082	Negative charged surface: 251.941	Volume: 314.875
Hydrophobic surface: 495.683	Hydrophilic surface: 142.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.