MMsINC Database Search


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

MMsINC code: MMs02368431

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O=C1c2c(cccc2)C(=O)C(N)C1C

InChI:

InChI=1/C11H11NO2/c1-6-9(12)11(14)8-5-3-2-4-7(8)10(6)13/h2-6,9H,12H2,1H3/t6-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4287 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -1.91859	SlogP: 1.029	Reactive groups: 0

Topological Properties
Globularity: 0.129987	Sterimol/B1: 1.969	Sterimol/B2: 3.38209	Sterimol/B3: 4.58774
Sterimol/B4: 5.10368	Sterimol/L: 10.8431

Surface and Volume Properties
Accessible surface: 366.893	Positive charged surface: 214.12	Negative charged surface: 152.773	Volume: 180.75
Hydrophobic surface: 228.319	Hydrophilic surface: 138.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.