MMsINC Database Search


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

MMsINC code: MMs00482850

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)C(N)C(C)C)C(O)=O

InChI:

InChI=1/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6649 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -1.64848	SlogP: 0.48737	Reactive groups: 0

Topological Properties
Globularity: 0.14873	Sterimol/B1: 2.13351	Sterimol/B2: 5.01898	Sterimol/B3: 5.27327
Sterimol/B4: 6.08198	Sterimol/L: 13.4768

Surface and Volume Properties
Accessible surface: 512.909	Positive charged surface: 330.19	Negative charged surface: 182.718	Volume: 267.875
Hydrophobic surface: 274.152	Hydrophilic surface: 238.757

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.