MMsINC Database Search


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

MMsINC code: MMs00101661

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C12H13NO2/c1-15-12(14)7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,13H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9202 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -1.9999	SlogP: 2.27347	Reactive groups: 1

Topological Properties
Globularity: 0.0435448	Sterimol/B1: 2.32537	Sterimol/B2: 3.45527	Sterimol/B3: 4.0116
Sterimol/B4: 5.18746	Sterimol/L: 13.9024

Surface and Volume Properties
Accessible surface: 432.834	Positive charged surface: 286.838	Negative charged surface: 140.869	Volume: 204.5
Hydrophobic surface: 341.502	Hydrophilic surface: 91.332

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.