MMsINC Database Search


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

MMsINC code: MMs03307234

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

OC(=O)C(N(Cc1ccccc1)C)CCC

InChI:

InChI=1/C13H19NO2/c1-3-7-12(13(15)16)14(2)10-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7,10H2,1-2H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0784 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.29637	SlogP: 2.6381	Reactive groups: 0

Topological Properties
Globularity: 0.145374	Sterimol/B1: 2.54264	Sterimol/B2: 2.84101	Sterimol/B3: 4.04914
Sterimol/B4: 7.40219	Sterimol/L: 13.1511

Surface and Volume Properties
Accessible surface: 458.702	Positive charged surface: 308.495	Negative charged surface: 150.207	Volume: 233.5
Hydrophobic surface: 354.246	Hydrophilic surface: 104.456

Pharmacophoric Properties
Hydrogen bond donors: 2	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.