MMsINC Database Search


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

MMsINC code: MMs02824641

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

O(C)c1ccc(N)cc1C

InChI:

InChI=1/C8H11NO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8111 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.31661	SlogP: 1.58582	Reactive groups: 0

Topological Properties
Globularity: 0.0307798	Sterimol/B1: 2.11627	Sterimol/B2: 2.38101	Sterimol/B3: 2.5119
Sterimol/B4: 6.5576	Sterimol/L: 10.7697

Surface and Volume Properties
Accessible surface: 334.839	Positive charged surface: 248.301	Negative charged surface: 86.5381	Volume: 145.625
Hydrophobic surface: 270.174	Hydrophilic surface: 64.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.