MMsINC Database Search


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

MMsINC code: MMs02334446

Type: Neutral
Formula: C₁₇H₂₂O₅

SMILES:

O1C(=O)C(CCCc2cc(OC)c(OC)cc2)C(=O)CC1C

InChI:

InChI=1/C17H22O5/c1-11-9-14(18)13(17(19)22-11)6-4-5-12-7-8-15(20-2)16(10-12)21-3/h7-8,10-11,13H,4-6,9H2,1-3H3/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7943 kcal/mol

Physical Properties
Molecular Weight: 306.358 g/mol	logS: -3.40508	SlogP: 2.54717	Reactive groups: 0

Topological Properties
Globularity: 0.05137	Sterimol/B1: 3.29895	Sterimol/B2: 4.12266	Sterimol/B3: 4.29793
Sterimol/B4: 6.34681	Sterimol/L: 17.3282

Surface and Volume Properties
Accessible surface: 576.218	Positive charged surface: 407.024	Negative charged surface: 169.194	Volume: 296.875
Hydrophobic surface: 448.031	Hydrophilic surface: 128.187

Pharmacophoric Properties
Hydrogen bond donors: 0	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.