MMsINC Database Search


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

MMsINC code: MMs01455122

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)NCCCC)=O

InChI:

InChI=1/C14H19NO4/c1-3-4-8-15-12(16)9-19-14(18)11-7-5-6-10(2)13(11)17/h5-7,17H,3-4,8-9H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.606 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.7819	SlogP: 1.77372	Reactive groups: 0

Topological Properties
Globularity: 0.0102652	Sterimol/B1: 2.4248	Sterimol/B2: 2.59792	Sterimol/B3: 3.563
Sterimol/B4: 4.91015	Sterimol/L: 19.356

Surface and Volume Properties
Accessible surface: 547.234	Positive charged surface: 378.34	Negative charged surface: 168.894	Volume: 261.875
Hydrophobic surface: 402.449	Hydrophilic surface: 144.785

Pharmacophoric Properties
Hydrogen bond donors: 2	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.