MMsINC Database Search


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

MMsINC code: MMs02602193

Type: Neutral
Formula: C₇H₆O₃

SMILES:

O(C(O)=O)c1ccccc1

InChI:

InChI=1/C7H6O3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4247 kcal/mol

Physical Properties
Molecular Weight: 138.122 g/mol	logS: -1.39553	SlogP: 1.7434	Reactive groups: 0

Topological Properties
Globularity: 0.0443154	Sterimol/B1: 2.76497	Sterimol/B2: 2.78404	Sterimol/B3: 3.56965
Sterimol/B4: 3.99453	Sterimol/L: 10.6374

Surface and Volume Properties
Accessible surface: 306.163	Positive charged surface: 162.547	Negative charged surface: 143.617	Volume: 126
Hydrophobic surface: 193.041	Hydrophilic surface: 113.122

Pharmacophoric Properties
Hydrogen bond donors: 2	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.