MMsINC Database Search


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

MMsINC code: MMs02240997

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

OC1CC(=O)NC1Cc1ccccc1

InChI:

InChI=1/C11H13NO2/c13-10-7-11(14)12-9(10)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,12,14)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9753 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.4207	SlogP: 0.47847	Reactive groups: 0

Topological Properties
Globularity: 0.0861635	Sterimol/B1: 2.57118	Sterimol/B2: 3.37247	Sterimol/B3: 4.02653
Sterimol/B4: 4.21605	Sterimol/L: 12.0336

Surface and Volume Properties
Accessible surface: 392.862	Positive charged surface: 233.72	Negative charged surface: 159.143	Volume: 189
Hydrophobic surface: 273.704	Hydrophilic surface: 119.158

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.