MMsINC Database Search


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

MMsINC code: MMs02847220

Type: Neutral
Formula: C₁₇H₂₀O₅

SMILES:

O(C)c1cc2c(cc(cc2)C(C(OCC(O)CO)=O)C)cc1

InChI:

InChI=1/C17H20O5/c1-11(17(20)22-10-15(19)9-18)12-3-4-14-8-16(21-2)6-5-13(14)7-12/h3-8,11,15,18-19H,9-10H2,1-2H3/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2275 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -3.55303	SlogP: 1.8483	Reactive groups: 0

Topological Properties
Globularity: 0.0660044	Sterimol/B1: 2.13208	Sterimol/B2: 3.45489	Sterimol/B3: 4.70147
Sterimol/B4: 6.296	Sterimol/L: 19.7542

Surface and Volume Properties
Accessible surface: 576.349	Positive charged surface: 395.664	Negative charged surface: 169.613	Volume: 293.125
Hydrophobic surface: 421.489	Hydrophilic surface: 154.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.