MMsINC Database Search


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

MMsINC code: MMs02522317

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

Oc1ccccc1C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C15H15NO2/c1-11(12-7-3-2-4-8-12)16-15(18)13-9-5-6-10-14(13)17/h2-11,17H,1H3,(H,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6727 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.26417	SlogP: 2.9787	Reactive groups: 0

Topological Properties
Globularity: 0.0691	Sterimol/B1: 2.13581	Sterimol/B2: 2.28912	Sterimol/B3: 4.70102
Sterimol/B4: 6.40127	Sterimol/L: 14.161

Surface and Volume Properties
Accessible surface: 474.879	Positive charged surface: 269.635	Negative charged surface: 205.244	Volume: 241.625
Hydrophobic surface: 386.14	Hydrophilic surface: 88.739

Pharmacophoric Properties
Hydrogen bond donors: 2	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.