MMsINC Database Search


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

MMsINC code: MMs00467093

Type: Neutral
Formula: C₁₉H₂₈O₅

SMILES:

O1C(CCCC(O)CCCCCc2c(C1=O)c(OC)cc(O)c2)C

InChI:

InChI=1/C19H28O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h11-13,15,20-21H,3-10H2,1-2H3/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.592 kcal/mol

Physical Properties
Molecular Weight: 336.428 g/mol	logS: -4.11632	SlogP: 3.59377	Reactive groups: 0

Topological Properties
Globularity: 0.0826379	Sterimol/B1: 2.00032	Sterimol/B2: 2.16657	Sterimol/B3: 4.46079
Sterimol/B4: 8.4952	Sterimol/L: 14.3401

Surface and Volume Properties
Accessible surface: 556.754	Positive charged surface: 426.959	Negative charged surface: 129.794	Volume: 333.25
Hydrophobic surface: 430.01	Hydrophilic surface: 126.744

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.