MMsINC Database Search


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

MMsINC code: MMs03005752

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=C(NCC)C1CC1c1ccccc1

InChI:

InChI=1/C12H15NO/c1-2-13-12(14)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,13,14)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6279 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -1.90134	SlogP: 1.9262	Reactive groups: 0

Topological Properties
Globularity: 0.129668	Sterimol/B1: 3.16729	Sterimol/B2: 3.33416	Sterimol/B3: 3.67082
Sterimol/B4: 5.75472	Sterimol/L: 12.1545

Surface and Volume Properties
Accessible surface: 422.658	Positive charged surface: 285.097	Negative charged surface: 137.561	Volume: 201.875
Hydrophobic surface: 353.097	Hydrophilic surface: 69.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.