MMsINC Database Search


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

MMsINC code: MMs03495159

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C(\C=C\c1ccccc1)C(N)C

InChI:

InChI=1/C11H13NO/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-9H,12H2,1H3/b8-7+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0239 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -2.21418	SlogP: 1.6161	Reactive groups: 1

Topological Properties
Globularity: 0.0407752	Sterimol/B1: 2.35034	Sterimol/B2: 2.99135	Sterimol/B3: 3.58585
Sterimol/B4: 4.78317	Sterimol/L: 13.2694

Surface and Volume Properties
Accessible surface: 397.83	Positive charged surface: 235.807	Negative charged surface: 162.023	Volume: 187.625
Hydrophobic surface: 287.084	Hydrophilic surface: 110.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03495160
PUBCHEM-ZINC06020019