MMsINC Database Search


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

MMsINC code: MMs02260029

Type: Neutral
Formula: C₉H₁₃NO₃

SMILES:

O(Cc1c([O-])c([nH+]cc1CO)C)C

InChI:

InChI=1/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6935 kcal/mol

Physical Properties
Molecular Weight: 183.207 g/mol	logS: -0.20146	SlogP: 1.12442	Reactive groups: 0

Topological Properties
Globularity: 0.0621804	Sterimol/B1: 2.76601	Sterimol/B2: 2.89543	Sterimol/B3: 3.1307
Sterimol/B4: 6.81912	Sterimol/L: 11.2254

Surface and Volume Properties
Accessible surface: 385.019	Positive charged surface: 296.122	Negative charged surface: 88.897	Volume: 176.375
Hydrophobic surface: 244.67	Hydrophilic surface: 140.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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.