MMsINC Database Search


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

MMsINC code: MMs02256243

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

Oc1cc(O)c(cc1CN1CCCCC1)C=O

InChI:

InChI=1/C13H17NO3/c15-9-11-6-10(12(16)7-13(11)17)8-14-4-2-1-3-5-14/h6-7,9,16-17H,1-5,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4505 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -1.29269	SlogP: 2.1626	Reactive groups: 1

Topological Properties
Globularity: 0.124035	Sterimol/B1: 2.76256	Sterimol/B2: 3.55632	Sterimol/B3: 4.35461
Sterimol/B4: 5.26165	Sterimol/L: 12.9299

Surface and Volume Properties
Accessible surface: 446.959	Positive charged surface: 340.322	Negative charged surface: 106.637	Volume: 230.375
Hydrophobic surface: 302.921	Hydrophilic surface: 144.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02256244
NCID-ZINC01603591