MMsINC Database Search


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

MMsINC code: MMs01510020

Type: Neutral
Formula: C₁₈H₂₅NO₄

SMILES:

O(CC(C)C)c1ccc(cc1)C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C18H25NO4/c1-13(2)11-22-16-9-7-14(8-10-16)18(21)23-12-17(20)19-15-5-3-4-6-15/h7-10,13,15H,3-6,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8277 kcal/mol

Physical Properties
Molecular Weight: 319.401 g/mol	logS: -3.67623	SlogP: 2.937	Reactive groups: 0

Topological Properties
Globularity: 0.0242849	Sterimol/B1: 2.38891	Sterimol/B2: 3.99007	Sterimol/B3: 4.61908
Sterimol/B4: 5.57197	Sterimol/L: 20.5266

Surface and Volume Properties
Accessible surface: 630.969	Positive charged surface: 438.684	Negative charged surface: 192.285	Volume: 323.125
Hydrophobic surface: 502.904	Hydrophilic surface: 128.065

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.