MMsINC Database Search


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

MMsINC code: MMs02676186

Type: Neutral
Formula: C₉H₁₃NO₂

SMILES:

O(C(=O)c1[nH]cc(C)c1C)CC

InChI:

InChI=1/C9H13NO2/c1-4-12-9(11)8-7(3)6(2)5-10-8/h5,10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5089 kcal/mol

Physical Properties
Molecular Weight: 167.208 g/mol	logS: -1.0109	SlogP: 1.80824	Reactive groups: 0

Topological Properties
Globularity: 0.0264797	Sterimol/B1: 2.3763	Sterimol/B2: 2.51416	Sterimol/B3: 3.72083
Sterimol/B4: 4.42012	Sterimol/L: 12.9451

Surface and Volume Properties
Accessible surface: 391.195	Positive charged surface: 261.921	Negative charged surface: 129.274	Volume: 173
Hydrophobic surface: 279.197	Hydrophilic surface: 111.998

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.