MMsINC Database Search


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

MMsINC code: MMs00483151

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)C(N)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,16H2,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.731 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -2.74957	SlogP: 2.2304	Reactive groups: 0

Topological Properties
Globularity: 0.267974	Sterimol/B1: 2.18202	Sterimol/B2: 3.63174	Sterimol/B3: 3.8425
Sterimol/B4: 7.53266	Sterimol/L: 11.659

Surface and Volume Properties
Accessible surface: 446.694	Positive charged surface: 263.393	Negative charged surface: 183.301	Volume: 238.125
Hydrophobic surface: 325.655	Hydrophilic surface: 121.039

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.