MMsINC Database Search


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

MMsINC code: MMs02346798

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OC(=O)c1ccc(C)c(C)c1N

InChI:

InChI=1/C9H11NO2/c1-5-3-4-7(9(11)12)8(10)6(5)2/h3-4H,10H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1963 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.70955	SlogP: 1.58384	Reactive groups: 0

Topological Properties
Globularity: 0.0260631	Sterimol/B1: 2.11972	Sterimol/B2: 2.5156	Sterimol/B3: 3.28989
Sterimol/B4: 5.17791	Sterimol/L: 10.7855

Surface and Volume Properties
Accessible surface: 345.825	Positive charged surface: 216.464	Negative charged surface: 129.36	Volume: 160.375
Hydrophobic surface: 216.964	Hydrophilic surface: 128.861

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02346799
NCID-ZINC01722298