MMsINC Database Search


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

MMsINC code: MMs00311040

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NCCCCC

InChI:

InChI=1/C14H21NO2/c1-3-4-5-10-15-14(16)11-12-6-8-13(17-2)9-7-12/h6-9H,3-5,10-11H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9591 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.20228	SlogP: 2.54407	Reactive groups: 0

Topological Properties
Globularity: 0.0401401	Sterimol/B1: 2.88319	Sterimol/B2: 3.17303	Sterimol/B3: 3.8794
Sterimol/B4: 4.76676	Sterimol/L: 18.9541

Surface and Volume Properties
Accessible surface: 526.479	Positive charged surface: 401.424	Negative charged surface: 125.055	Volume: 255.125
Hydrophobic surface: 450.093	Hydrophilic surface: 76.386

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.