MMsINC Database Search


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

MMsINC code: MMs02249626

Type: Neutral
Formula: C₁₈H₂₄O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C1CC(C)=C(CC1C(O)=O)C

InChI:

InChI=1/C18H24O5/c1-10-6-13(14(18(19)20)7-11(10)2)12-8-15(21-3)17(23-5)16(9-12)22-4/h8-9,13-14H,6-7H2,1-5H3,(H,19,20)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.976 kcal/mol

Physical Properties
Molecular Weight: 320.385 g/mol	logS: -2.59068	SlogP: 3.627	Reactive groups: 0

Topological Properties
Globularity: 0.13119	Sterimol/B1: 2.3958	Sterimol/B2: 5.78532	Sterimol/B3: 5.82214
Sterimol/B4: 5.85131	Sterimol/L: 14.9726

Surface and Volume Properties
Accessible surface: 556.236	Positive charged surface: 444.748	Negative charged surface: 111.487	Volume: 310.375
Hydrophobic surface: 478.922	Hydrophilic surface: 77.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02249627
NCID-ZINC01595291