MMsINC Database Search


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

MMsINC code: MMs02842559

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)C(NCc1ccccc1C)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-12-7-5-6-10-14(12)11-17-15(16(18)19)13-8-3-2-4-9-13/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5539 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.36304	SlogP: 3.27242	Reactive groups: 0

Topological Properties
Globularity: 0.132704	Sterimol/B1: 2.23287	Sterimol/B2: 2.2342	Sterimol/B3: 5.4736
Sterimol/B4: 7.08665	Sterimol/L: 13.9383

Surface and Volume Properties
Accessible surface: 500.427	Positive charged surface: 285.169	Negative charged surface: 215.259	Volume: 262.25
Hydrophobic surface: 412.793	Hydrophilic surface: 87.634

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.