MMsINC Database Search


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

MMsINC code: MMs02213294

Type: Neutral
Formula: C₁₄H₂₁NO₄

SMILES:

O(C(=O)c1[nH]c(C)c(CCC(OCC)=O)c1C)CC

InChI:

InChI=1/C14H21NO4/c1-5-18-12(16)8-7-11-9(3)13(15-10(11)4)14(17)19-6-2/h15H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8651 kcal/mol

Physical Properties
Molecular Weight: 267.325 g/mol	logS: -1.81615	SlogP: 2.30391	Reactive groups: 1

Topological Properties
Globularity: 0.0521377	Sterimol/B1: 2.2248	Sterimol/B2: 3.4294	Sterimol/B3: 4.96511
Sterimol/B4: 5.93201	Sterimol/L: 18.7137

Surface and Volume Properties
Accessible surface: 556.275	Positive charged surface: 390.92	Negative charged surface: 165.354	Volume: 269.625
Hydrophobic surface: 402.495	Hydrophilic surface: 153.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.