MMsINC Database Search


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

MMsINC code: MMs02298364

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(C(=O)c1ccc(N)cc1)Cc1ccccc1

InChI:

InChI=1/C14H13NO2/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9H,10,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6473 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.25539	SlogP: 2.8922	Reactive groups: 0

Topological Properties
Globularity: 0.0593485	Sterimol/B1: 2.80084	Sterimol/B2: 3.61714	Sterimol/B3: 3.61883
Sterimol/B4: 5.51299	Sterimol/L: 15.125

Surface and Volume Properties
Accessible surface: 469.292	Positive charged surface: 274.241	Negative charged surface: 195.052	Volume: 227.25
Hydrophobic surface: 366.418	Hydrophilic surface: 102.874

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.