MMsINC Database Search


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

MMsINC code: MMs02035828

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

O(CCNC(CC(=O)Nc1ccc(cc1)C)C(O)=O)C

InChI:

InChI=1/C14H20N2O4/c1-10-3-5-11(6-4-10)16-13(17)9-12(14(18)19)15-7-8-20-2/h3-6,12,15H,7-9H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0408 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -1.84823	SlogP: 1.01282	Reactive groups: 0

Topological Properties
Globularity: 0.0393	Sterimol/B1: 2.81211	Sterimol/B2: 3.3501	Sterimol/B3: 4.92723
Sterimol/B4: 6.62787	Sterimol/L: 14.4585

Surface and Volume Properties
Accessible surface: 552.464	Positive charged surface: 401.205	Negative charged surface: 151.259	Volume: 274.5
Hydrophobic surface: 416.066	Hydrophilic surface: 136.398

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.