MMsINC Database Search


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

MMsINC code: MMs01820881

Type: Ionized
Formula: C₁₆H₁₈NO₄-

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)[O-])CCCCCC

InChI:

InChI=1/C16H19NO4/c1-2-3-4-7-10-17-12-9-6-5-8-11(12)14(18)13(15(17)19)16(20)21/h5-6,8-9,19H,2-4,7,10H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7668 kcal/mol

Physical Properties
Molecular Weight: 288.323 g/mol	logS: -4.34242	SlogP: 1.7891	Reactive groups: 1

Topological Properties
Globularity: 0.0549258	Sterimol/B1: 2.12641	Sterimol/B2: 4.2554	Sterimol/B3: 5.5118
Sterimol/B4: 6.11928	Sterimol/L: 15.4239

Surface and Volume Properties
Accessible surface: 529.538	Positive charged surface: 326.722	Negative charged surface: 202.817	Volume: 274.375
Hydrophobic surface: 357.53	Hydrophilic surface: 172.008

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01820878
IBS-ZINC02273159