MMsINC Database Search


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

MMsINC code: MMs01649664

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C(=O)C(N)c1ccccc1)C

InChI:

InChI=1/C9H11NO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,10H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1372 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.45797	SlogP: 0.9549	Reactive groups: 0

Topological Properties
Globularity: 0.208516	Sterimol/B1: 2.48075	Sterimol/B2: 3.02896	Sterimol/B3: 3.95923
Sterimol/B4: 5.60767	Sterimol/L: 11.1302

Surface and Volume Properties
Accessible surface: 372.805	Positive charged surface: 246.821	Negative charged surface: 125.985	Volume: 165.5
Hydrophobic surface: 285.032	Hydrophilic surface: 87.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.