MMsINC Database Search


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

MMsINC code: MMs02658048

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NC

InChI:

InChI=1/C9H11NO2/c1-10-9(11)7-4-3-5-8(6-7)12-2/h3-6H,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8223 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.58139	SlogP: 1.0548	Reactive groups: 0

Topological Properties
Globularity: 0.0144921	Sterimol/B1: 2.37442	Sterimol/B2: 2.3756	Sterimol/B3: 3.25139
Sterimol/B4: 4.67167	Sterimol/L: 12.9818

Surface and Volume Properties
Accessible surface: 375.772	Positive charged surface: 271.397	Negative charged surface: 104.375	Volume: 167.375
Hydrophobic surface: 315.697	Hydrophilic surface: 60.075

Pharmacophoric Properties
Hydrogen bond donors: 1	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.