MMsINC Database Search


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

MMsINC code: MMs01455130

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)NC(CCC)C)=O

InChI:

InChI=1/C15H21NO4/c1-4-6-11(3)16-13(17)9-20-15(19)12-8-5-7-10(2)14(12)18/h5,7-8,11,18H,4,6,9H2,1-3H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.429 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -3.10911	SlogP: 2.16222	Reactive groups: 0

Topological Properties
Globularity: 0.0439927	Sterimol/B1: 2.25412	Sterimol/B2: 2.41428	Sterimol/B3: 4.62289
Sterimol/B4: 6.0279	Sterimol/L: 17.8568

Surface and Volume Properties
Accessible surface: 566.647	Positive charged surface: 381.357	Negative charged surface: 185.289	Volume: 281.25
Hydrophobic surface: 413.454	Hydrophilic surface: 153.193

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.