MMsINC Database Search


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

MMsINC code: MMs01360994

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

o1cccc1\C=C\C(OCC(=O)NCCC)=O

InChI:

InChI=1/C12H15NO4/c1-2-7-13-11(14)9-17-12(15)6-5-10-4-3-8-16-10/h3-6,8H,2,7,9H2,1H3,(H,13,14)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9021 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.72555	SlogP: 1.3622	Reactive groups: 0

Topological Properties
Globularity: 0.00789377	Sterimol/B1: 2.37523	Sterimol/B2: 2.37616	Sterimol/B3: 3.44331
Sterimol/B4: 4.33691	Sterimol/L: 19.2283

Surface and Volume Properties
Accessible surface: 505.069	Positive charged surface: 306.48	Negative charged surface: 198.589	Volume: 229.875
Hydrophobic surface: 380.031	Hydrophilic surface: 125.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.