MMsINC Database Search


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

MMsINC code: MMs02813883

Type: Neutral
Formula: C₁₈H₂₉NO₃

SMILES:

Oc1cc(C(OCCCCCCCCC(C)C)=O)c(N)cc1

InChI:

InChI=1/C18H29NO3/c1-14(2)9-7-5-3-4-6-8-12-22-18(21)16-13-15(20)10-11-17(16)19/h10-11,13-14,20H,3-9,12,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0855 kcal/mol

Physical Properties
Molecular Weight: 307.434 g/mol	logS: -5.77628	SlogP: 4.5179	Reactive groups: 0

Topological Properties
Globularity: 0.0132875	Sterimol/B1: 2.39193	Sterimol/B2: 3.24231	Sterimol/B3: 3.63992
Sterimol/B4: 6.00876	Sterimol/L: 22.1433

Surface and Volume Properties
Accessible surface: 657.463	Positive charged surface: 490.351	Negative charged surface: 167.111	Volume: 328.75
Hydrophobic surface: 484.428	Hydrophilic surface: 173.035

Pharmacophoric Properties
Hydrogen bond donors: 2	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.