MMsINC Database Search


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

MMsINC code: MMs00127349

Type: Neutral
Formula: C₁₇H₂₁NO₄

SMILES:

O(CC(O)CN1C(=O)c2c(cccc2)C1=O)C1CCCCC1

InChI:

InChI=1/C17H21NO4/c19-12(11-22-13-6-2-1-3-7-13)10-18-16(20)14-8-4-5-9-15(14)17(18)21/h4-5,8-9,12-13,19H,1-3,6-7,10-11H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3557 kcal/mol

Physical Properties
Molecular Weight: 303.358 g/mol	logS: -3.34597	SlogP: 1.9928	Reactive groups: 0

Topological Properties
Globularity: 0.04136	Sterimol/B1: 2.54738	Sterimol/B2: 3.19998	Sterimol/B3: 4.45924
Sterimol/B4: 4.81413	Sterimol/L: 18.1359

Surface and Volume Properties
Accessible surface: 566.752	Positive charged surface: 378.72	Negative charged surface: 188.031	Volume: 292.875
Hydrophobic surface: 456.322	Hydrophilic surface: 110.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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.