MMsINC Database Search


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

MMsINC code: MMs03414693

Type: Neutral
Formula: C₉H₁₂O₄

SMILES:

O(CC(O)CO)c1ccccc1O

InChI:

InChI=1/C9H12O4/c10-5-7(11)6-13-9-4-2-1-3-8(9)12/h1-4,7,10-12H,5-6H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4811 kcal/mol

Physical Properties
Molecular Weight: 184.191 g/mol	logS: -0.66823	SlogP: 0.1242	Reactive groups: 0

Topological Properties
Globularity: 0.0458171	Sterimol/B1: 2.62709	Sterimol/B2: 3.21271	Sterimol/B3: 3.40704
Sterimol/B4: 5.01473	Sterimol/L: 13.1886

Surface and Volume Properties
Accessible surface: 400.673	Positive charged surface: 266.156	Negative charged surface: 134.517	Volume: 174.125
Hydrophobic surface: 247.338	Hydrophilic surface: 153.335

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.