MMsINC Database Search


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

MMsINC code: MMs01365104

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)NC1CCCCC1C)=O

InChI:

InChI=1/C16H21NO4/c1-11-4-2-3-5-14(11)17-15(19)10-21-16(20)12-6-8-13(18)9-7-12/h6-9,11,14,18H,2-5,10H2,1H3,(H,17,19)/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3114 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.25014	SlogP: 2.2439	Reactive groups: 0

Topological Properties
Globularity: 0.0707158	Sterimol/B1: 2.09457	Sterimol/B2: 2.46737	Sterimol/B3: 5.45488
Sterimol/B4: 5.47012	Sterimol/L: 17.0908

Surface and Volume Properties
Accessible surface: 552.401	Positive charged surface: 367.335	Negative charged surface: 185.066	Volume: 283.375
Hydrophobic surface: 409.773	Hydrophilic surface: 142.628

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.