MMsINC Database Search


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

MMsINC code: MMs02521811

Type: Ionized
Formula: C₁₆H₁₆NO₅-

SMILES:

O(C(=O)c1ccccc1NC(=O)C1CC=CCC1C(=O)[O-])C

InChI:

InChI=1/C16H17NO5/c1-22-16(21)12-8-4-5-9-13(12)17-14(18)10-6-2-3-7-11(10)15(19)20/h2-5,8-11H,6-7H2,1H3,(H,17,18)(H,19,20)/p-1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.025 kcal/mol

Physical Properties
Molecular Weight: 302.306 g/mol	logS: -2.15645	SlogP: 0.744	Reactive groups: 0

Topological Properties
Globularity: 0.0808183	Sterimol/B1: 1.97828	Sterimol/B2: 3.65859	Sterimol/B3: 4.17589
Sterimol/B4: 8.76321	Sterimol/L: 13.6868

Surface and Volume Properties
Accessible surface: 536.385	Positive charged surface: 327.323	Negative charged surface: 209.062	Volume: 278.875
Hydrophobic surface: 378.398	Hydrophilic surface: 157.987

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

Parent related molecule:

MMs02521810
NIH-ZINC00473743