MMsINC Database Search


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

MMsINC code: MMs01044988

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

Oc1cc(N2CC(CC2=O)C(OC)=O)ccc1

InChI:

InChI=1/C12H13NO4/c1-17-12(16)8-5-11(15)13(7-8)9-3-2-4-10(14)6-9/h2-4,6,8,14H,5,7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6665 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.31444	SlogP: 0.9181	Reactive groups: 0

Topological Properties
Globularity: 0.0261005	Sterimol/B1: 2.56608	Sterimol/B2: 3.4736	Sterimol/B3: 4.01172
Sterimol/B4: 4.54796	Sterimol/L: 14.8393

Surface and Volume Properties
Accessible surface: 445.871	Positive charged surface: 299.493	Negative charged surface: 146.378	Volume: 215.625
Hydrophobic surface: 318.875	Hydrophilic surface: 126.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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.