MMsINC Database Search


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

MMsINC code: MMs02811618

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O1C(=Nc2c(cc(OC(=O)CC)cc2)C1=O)CC

InChI:

InChI=1/C13H13NO4/c1-3-11-14-10-6-5-8(17-12(15)4-2)7-9(10)13(16)18-11/h5-7H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5137 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -3.51168	SlogP: 2.6124	Reactive groups: 0

Topological Properties
Globularity: 0.0382637	Sterimol/B1: 2.6126	Sterimol/B2: 3.50671	Sterimol/B3: 3.62281
Sterimol/B4: 5.34447	Sterimol/L: 16.0657

Surface and Volume Properties
Accessible surface: 479.002	Positive charged surface: 304.223	Negative charged surface: 174.779	Volume: 229.5
Hydrophobic surface: 327.888	Hydrophilic surface: 151.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.