MMsINC Database Search


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

MMsINC code: MMs00002712

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

OCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0216 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -1.50727	SlogP: 1.70267	Reactive groups: 0

Topological Properties
Globularity: 0.0667636	Sterimol/B1: 2.52499	Sterimol/B2: 2.79894	Sterimol/B3: 2.80834
Sterimol/B4: 6.05999	Sterimol/L: 11.4825

Surface and Volume Properties
Accessible surface: 365.196	Positive charged surface: 233.612	Negative charged surface: 126.864	Volume: 164.625
Hydrophobic surface: 264.272	Hydrophilic surface: 100.924

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.