MMsINC Database Search


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

MMsINC code: MMs03231683

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

[O-][n+]1ccccc1C=C(C)C

InChI:

InChI=1/C9H11NO/c1-8(2)7-9-5-3-4-6-10(9)11/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5164 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.74354	SlogP: 1.7432	Reactive groups: 0

Topological Properties
Globularity: 0.116209	Sterimol/B1: 2.20277	Sterimol/B2: 2.63399	Sterimol/B3: 4.11142
Sterimol/B4: 4.81353	Sterimol/L: 11.0614

Surface and Volume Properties
Accessible surface: 344.817	Positive charged surface: 197.121	Negative charged surface: 147.696	Volume: 159.75
Hydrophobic surface: 316.11	Hydrophilic surface: 28.707

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.