MMsINC Database Search


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

MMsINC code: MMs00612225

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1c2c(C3=C(CCCC3)C1=O)c(OC(C(OC)=O)C)cc(c2)C

InChI:

InChI=1/C18H20O5/c1-10-8-14(22-11(2)17(19)21-3)16-12-6-4-5-7-13(12)18(20)23-15(16)9-10/h8-9,11H,4-7H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5359 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -5.30643	SlogP: 3.18192	Reactive groups: 0

Topological Properties
Globularity: 0.0795669	Sterimol/B1: 2.27492	Sterimol/B2: 2.98883	Sterimol/B3: 4.04103
Sterimol/B4: 9.90063	Sterimol/L: 14.2205

Surface and Volume Properties
Accessible surface: 543.45	Positive charged surface: 386.879	Negative charged surface: 156.57	Volume: 297.125
Hydrophobic surface: 435.297	Hydrophilic surface: 108.153

Pharmacophoric Properties
Hydrogen bond donors: 0	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.