MMsINC Database Search


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

MMsINC code: MMs02250397

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

Oc1ccccc1C(=O)NCCC

InChI:

InChI=1/C10H13NO2/c1-2-7-11-10(13)8-5-3-4-6-9(8)12/h3-6,12H,2,7H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1669 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.69804	SlogP: 1.532	Reactive groups: 0

Topological Properties
Globularity: 0.0196508	Sterimol/B1: 2.42926	Sterimol/B2: 2.45943	Sterimol/B3: 4.20109
Sterimol/B4: 4.22403	Sterimol/L: 13.4796

Surface and Volume Properties
Accessible surface: 398.331	Positive charged surface: 259.166	Negative charged surface: 139.165	Volume: 182.25
Hydrophobic surface: 296.62	Hydrophilic surface: 101.711

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.