MMsINC Database Search


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

MMsINC code: MMs01291835

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(C(=O)c1ccc(Nc2ccccc2)cc1)C

InChI:

InChI=1/C14H13NO2/c1-17-14(16)11-7-9-13(10-8-11)15-12-5-3-2-4-6-12/h2-10,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6154 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.38693	SlogP: 3.2168	Reactive groups: 0

Topological Properties
Globularity: 0.0367402	Sterimol/B1: 2.48133	Sterimol/B2: 2.67844	Sterimol/B3: 3.23611
Sterimol/B4: 5.85024	Sterimol/L: 14.9298

Surface and Volume Properties
Accessible surface: 461.413	Positive charged surface: 291.637	Negative charged surface: 169.776	Volume: 227.125
Hydrophobic surface: 401.437	Hydrophilic surface: 59.976

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.