MMsINC Database Search


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

MMsINC code: MMs03545712

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O(CC(O)CO)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C15H16O3/c16-10-14(17)11-18-15-8-6-13(7-9-15)12-4-2-1-3-5-12/h1-9,14,16-17H,10-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2358 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -3.45656	SlogP: 2.0856	Reactive groups: 0

Topological Properties
Globularity: 0.0155988	Sterimol/B1: 2.56067	Sterimol/B2: 3.16742	Sterimol/B3: 3.54388
Sterimol/B4: 4.94117	Sterimol/L: 17.3472

Surface and Volume Properties
Accessible surface: 497.642	Positive charged surface: 288.486	Negative charged surface: 198.085	Volume: 243.5
Hydrophobic surface: 394.31	Hydrophilic surface: 103.332

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.