MMsINC Database Search


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

MMsINC code: MMs02814038

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

O=C1NC(=O)CCC1(N1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C14H12N2O4/c1-14(7-6-10(17)15-13(14)20)16-11(18)8-4-2-3-5-9(8)12(16)19/h2-5H,6-7H2,1H3,(H,15,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.132 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -3.05435	SlogP: 0.4779	Reactive groups: 0

Topological Properties
Globularity: 0.189883	Sterimol/B1: 2.36043	Sterimol/B2: 2.71535	Sterimol/B3: 5.52258
Sterimol/B4: 6.12701	Sterimol/L: 11.7481

Surface and Volume Properties
Accessible surface: 439.37	Positive charged surface: 237.701	Negative charged surface: 201.668	Volume: 237
Hydrophobic surface: 273.728	Hydrophilic surface: 165.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.