MMsINC Database Search


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

MMsINC code: MMs02067086

Type: Neutral
Formula: C₁₆H₂₄N₂O₅

SMILES:

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

InChI:

InChI=1/C16H24N2O5/c1-2-12-3-5-13(6-4-12)18-15(20)11-14(16(21)22)17-7-9-23-10-8-19/h3-6,14,17,19H,2,7-11H2,1H3,(H,18,20)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1869 kcal/mol

Physical Properties
Molecular Weight: 324.377 g/mol	logS: -2.16091	SlogP: 0.62927	Reactive groups: 0

Topological Properties
Globularity: 0.0757534	Sterimol/B1: 3.55946	Sterimol/B2: 3.76263	Sterimol/B3: 5.38983
Sterimol/B4: 6.45496	Sterimol/L: 15.0864

Surface and Volume Properties
Accessible surface: 609.174	Positive charged surface: 451.386	Negative charged surface: 157.788	Volume: 316
Hydrophobic surface: 414.515	Hydrophilic surface: 194.659

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.