MMsINC Database Search


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

MMsINC code: MMs00003041

Type: Neutral
Formula: C₈H₁₁NO₃

SMILES:

OCc1c([O-])c([nH+]cc1CO)C

InChI:

InChI=1/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4924 kcal/mol

Physical Properties
Molecular Weight: 169.18 g/mol	logS: 0.14372	SlogP: 0.47032	Reactive groups: 0

Topological Properties
Globularity: 0.0569238	Sterimol/B1: 2.52607	Sterimol/B2: 2.77156	Sterimol/B3: 4.20385
Sterimol/B4: 4.30826	Sterimol/L: 10.0666

Surface and Volume Properties
Accessible surface: 352.461	Positive charged surface: 254.241	Negative charged surface: 98.22	Volume: 157
Hydrophobic surface: 166.37	Hydrophilic surface: 186.091

Pharmacophoric Properties
Hydrogen bond donors: 2	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.