MMsINC Database Search


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

MMsINC code: MMs03923576

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=C/1N(c2c(cccc2)\C\1=C\C)C

InChI:

InChI=1/C11H11NO/c1-3-8-9-6-4-5-7-10(9)12(2)11(8)13/h3-7H,1-2H3/b8-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7466 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.4396	SlogP: 2.0663	Reactive groups: 0

Topological Properties
Globularity: 0.02333	Sterimol/B1: 2.37507	Sterimol/B2: 2.5124	Sterimol/B3: 4.0473
Sterimol/B4: 5.50697	Sterimol/L: 11.4467

Surface and Volume Properties
Accessible surface: 371.975	Positive charged surface: 238.747	Negative charged surface: 133.228	Volume: 178.75
Hydrophobic surface: 322.938	Hydrophilic surface: 49.037

Pharmacophoric Properties
Hydrogen bond donors: 0	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.