MMsINC Database Search


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

MMsINC code: MMs02012567

Type: Ionized
Formula: C₁₆H₂₂NO₅-

SMILES:

O(CCC(C)C)c1cc(OCC(=O)NC(C(=O)[O-])C)ccc1

InChI:

InChI=1/C16H23NO5/c1-11(2)7-8-21-13-5-4-6-14(9-13)22-10-15(18)17-12(3)16(19)20/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,17,18)(H,19,20)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4376 kcal/mol

Physical Properties
Molecular Weight: 308.354 g/mol	logS: -3.80113	SlogP: 0.7449	Reactive groups: 0

Topological Properties
Globularity: 0.0169228	Sterimol/B1: 2.52505	Sterimol/B2: 3.85654	Sterimol/B3: 4.42318
Sterimol/B4: 4.53402	Sterimol/L: 20.8944

Surface and Volume Properties
Accessible surface: 610.639	Positive charged surface: 392.365	Negative charged surface: 218.274	Volume: 302.625
Hydrophobic surface: 419.132	Hydrophilic surface: 191.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs02012566
IFLAB-ZINC04071655