MMsINC Database Search


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

MMsINC code: MMs01483984

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

Oc1ccccc1C(OCC(=O)NC(CC)CC)=O

InChI:

InChI=1/C14H19NO4/c1-3-10(4-2)15-13(17)9-19-14(18)11-7-5-6-8-12(11)16/h5-8,10,16H,3-4,9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9629 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.63519	SlogP: 1.8538	Reactive groups: 0

Topological Properties
Globularity: 0.0639567	Sterimol/B1: 2.27856	Sterimol/B2: 2.44563	Sterimol/B3: 4.69123
Sterimol/B4: 6.20141	Sterimol/L: 15.6858

Surface and Volume Properties
Accessible surface: 528.724	Positive charged surface: 352.332	Negative charged surface: 176.391	Volume: 260.375
Hydrophobic surface: 382.569	Hydrophilic surface: 146.155

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.