MMsINC Database Search


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

MMsINC code: MMs02370199

Type: Neutral
Formula: C₁₀H₁₄N₂O₄

SMILES:

OC1CC(N2C=CC(=O)NC2=O)CC1CO

InChI:

InChI=1/C10H14N2O4/c13-5-6-3-7(4-8(6)14)12-2-1-9(15)11-10(12)16/h1-2,6-8,13-14H,3-5H2,(H,11,15,16)/t6-,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5117 kcal/mol

Physical Properties
Molecular Weight: 226.232 g/mol	logS: -0.53069	SlogP: -0.8163	Reactive groups: 0

Topological Properties
Globularity: 0.130101	Sterimol/B1: 3.09133	Sterimol/B2: 3.57911	Sterimol/B3: 3.70715
Sterimol/B4: 3.94007	Sterimol/L: 13.1415

Surface and Volume Properties
Accessible surface: 409.66	Positive charged surface: 276.938	Negative charged surface: 132.722	Volume: 199.75
Hydrophobic surface: 209.509	Hydrophilic surface: 200.151

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.