MMsINC Database Search


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

MMsINC code: MMs02658107

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C1Nc2c(CC1)c(ccc2C)C

InChI:

InChI=1/C11H13NO/c1-7-3-4-8(2)11-9(7)5-6-10(13)12-11/h3-4H,5-6H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9882 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -2.28715	SlogP: 2.18811	Reactive groups: 0

Topological Properties
Globularity: 0.0689682	Sterimol/B1: 2.78512	Sterimol/B2: 3.01082	Sterimol/B3: 3.10548
Sterimol/B4: 7.30907	Sterimol/L: 9.68632

Surface and Volume Properties
Accessible surface: 370.788	Positive charged surface: 231.29	Negative charged surface: 139.498	Volume: 179.625
Hydrophobic surface: 307.071	Hydrophilic surface: 63.717

Pharmacophoric Properties
Hydrogen bond donors: 1	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.