MMsINC Database Search


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

MMsINC code: MMs01412025

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

O(C(=O)c1ccc(cc1)C)C(C(=O)NC(=O)N)C

InChI:

InChI=1/C12H14N2O4/c1-7-3-5-9(6-4-7)11(16)18-8(2)10(15)14-12(13)17/h3-6,8H,1-2H3,(H3,13,14,15,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3194 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -3.07483	SlogP: 0.73522	Reactive groups: 0

Topological Properties
Globularity: 0.0356956	Sterimol/B1: 2.84317	Sterimol/B2: 3.2119	Sterimol/B3: 3.59782
Sterimol/B4: 4.70648	Sterimol/L: 16.3664

Surface and Volume Properties
Accessible surface: 488.361	Positive charged surface: 289.321	Negative charged surface: 199.04	Volume: 231.875
Hydrophobic surface: 279.295	Hydrophilic surface: 209.066

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.