MMsINC Database Search


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

MMsINC code: MMs02846625

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

OC(=O)C(N)Cc1cc2CCCCCc2cc1

InChI:

InChI=1/C14H19NO2/c15-13(14(16)17)9-10-6-7-11-4-2-1-3-5-12(11)8-10/h6-8,13H,1-5,9,15H2,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5938 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.49857	SlogP: 1.90981	Reactive groups: 0

Topological Properties
Globularity: 0.0615877	Sterimol/B1: 2.5374	Sterimol/B2: 2.86327	Sterimol/B3: 3.65017
Sterimol/B4: 5.70415	Sterimol/L: 13.9324

Surface and Volume Properties
Accessible surface: 451.743	Positive charged surface: 302.965	Negative charged surface: 148.778	Volume: 237.25
Hydrophobic surface: 315.196	Hydrophilic surface: 136.547

Pharmacophoric Properties
Hydrogen bond donors: 3	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.