MMsINC Database Search


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

MMsINC code: MMs02183693

Type: Neutral
Formula: C₁₇H₂₈O₄

SMILES:

O(C(=O)C(C(=O)CC(O)CC1CC=C(C)C1(C)C)C)CC

InChI:

InChI=1/C17H28O4/c1-6-21-16(20)12(3)15(19)10-14(18)9-13-8-7-11(2)17(13,4)5/h7,12-14,18H,6,8-10H2,1-5H3/t12-,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5419 kcal/mol

Physical Properties
Molecular Weight: 296.407 g/mol	logS: -3.10468	SlogP: 2.8882	Reactive groups: 1

Topological Properties
Globularity: 0.0530065	Sterimol/B1: 3.32957	Sterimol/B2: 3.77966	Sterimol/B3: 4.00208
Sterimol/B4: 4.90961	Sterimol/L: 18.537

Surface and Volume Properties
Accessible surface: 587.288	Positive charged surface: 416.087	Negative charged surface: 171.201	Volume: 311.5
Hydrophobic surface: 423.583	Hydrophilic surface: 163.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.