MMsINC Database Search


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

MMsINC code: MMs00078751

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

Oc1c(cc(cc1N)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1084 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.3782	SlogP: 1.59124	Reactive groups: 0

Topological Properties
Globularity: 0.0439861	Sterimol/B1: 2.37578	Sterimol/B2: 2.49948	Sterimol/B3: 3.76097
Sterimol/B4: 5.38031	Sterimol/L: 9.28705

Surface and Volume Properties
Accessible surface: 334.192	Positive charged surface: 225.095	Negative charged surface: 109.096	Volume: 146.375
Hydrophobic surface: 238.673	Hydrophilic surface: 95.519

Pharmacophoric Properties
Hydrogen bond donors: 2	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.