MMsINC Database Search


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

MMsINC code: MMs02175613

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O1c2c(cccc2)C(NCC)=CC1=O

InChI:

InChI=1/C11H11NO2/c1-2-12-9-7-11(13)14-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9685 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.9307	SlogP: 1.556	Reactive groups: 0

Topological Properties
Globularity: 0.0170692	Sterimol/B1: 2.37707	Sterimol/B2: 2.37916	Sterimol/B3: 3.4519
Sterimol/B4: 6.60504	Sterimol/L: 12.431

Surface and Volume Properties
Accessible surface: 390.608	Positive charged surface: 231.17	Negative charged surface: 159.438	Volume: 184
Hydrophobic surface: 288.831	Hydrophilic surface: 101.777

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.