MMsINC Database Search


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

MMsINC code: MMs02635107

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccccc1CC(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C18H19NO4/c1-3-23-18(21)14-9-5-6-10-15(14)19-17(20)12-13-8-4-7-11-16(13)22-2/h4-11H,3,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2215 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.17566	SlogP: 3.05307	Reactive groups: 0

Topological Properties
Globularity: 0.0902225	Sterimol/B1: 2.73141	Sterimol/B2: 3.84581	Sterimol/B3: 4.12968
Sterimol/B4: 8.13885	Sterimol/L: 16.6393

Surface and Volume Properties
Accessible surface: 593.449	Positive charged surface: 407.838	Negative charged surface: 185.611	Volume: 305
Hydrophobic surface: 514.883	Hydrophilic surface: 78.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.