MMsINC Database Search


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

MMsINC code: MMs03322195

Type: Ionized
Formula: C₁₆H₁₆NO₄-

SMILES:

O=C1N(C2CCC(CC2)CC(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C16H17NO4/c18-14(19)9-10-5-7-11(8-6-10)17-15(20)12-3-1-2-4-13(12)16(17)21/h1-4,10-11H,5-9H2,(H,18,19)/p-1/t10-,11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9857 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -3.10519	SlogP: 0.9814	Reactive groups: 0

Topological Properties
Globularity: 0.0741797	Sterimol/B1: 3.42347	Sterimol/B2: 3.98585	Sterimol/B3: 3.98864
Sterimol/B4: 4.38028	Sterimol/L: 16.3036

Surface and Volume Properties
Accessible surface: 501.446	Positive charged surface: 285.229	Negative charged surface: 216.217	Volume: 265.25
Hydrophobic surface: 339.94	Hydrophilic surface: 161.506

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

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:

MMs03322194
PUBCHEM-ZINC05604724