MMsINC Database Search


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

MMsINC code: MMs02672381

Type: Neutral
Formula: C₁₈H₂₆O₄

SMILES:

O(C(=O)c1cc(C)c(cc1C)C(OC(C)(C)C)=O)C(C)(C)C

InChI:

InChI=1/C18H26O4/c1-11-9-14(16(20)22-18(6,7)8)12(2)10-13(11)15(19)21-17(3,4)5/h9-10H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.363 kcal/mol

Physical Properties
Molecular Weight: 306.402 g/mol	logS: -5.05944	SlogP: 4.21404	Reactive groups: 0

Topological Properties
Globularity: 0.0468928	Sterimol/B1: 2.15174	Sterimol/B2: 3.61901	Sterimol/B3: 3.62318
Sterimol/B4: 7.58382	Sterimol/L: 16.9133

Surface and Volume Properties
Accessible surface: 591.287	Positive charged surface: 400.079	Negative charged surface: 191.207	Volume: 318.875
Hydrophobic surface: 467.286	Hydrophilic surface: 124.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.