MMsINC Database Search


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

MMsINC code: MMs00048350

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(C(=O)c1ccc(cc1)-c1ccc(N)cc1)C

InChI:

InChI=1/C14H13NO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h2-9H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5259 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.91387	SlogP: 2.7224	Reactive groups: 0

Topological Properties
Globularity: 0.00334031	Sterimol/B1: 2.37483	Sterimol/B2: 2.37556	Sterimol/B3: 3.23747
Sterimol/B4: 4.46057	Sterimol/L: 15.9788

Surface and Volume Properties
Accessible surface: 453.545	Positive charged surface: 277.187	Negative charged surface: 164.993	Volume: 227.25
Hydrophobic surface: 351.157	Hydrophilic surface: 102.388

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.