MMsINC Database Search


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

MMsINC code: MMs02300165

Type: Neutral
Formula: C₁₈H₂₄O₄

SMILES:

O(C(=O)C1CCCCC1)c1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C18H24O4/c1-2-3-13-21-17(19)15-9-11-16(12-10-15)22-18(20)14-7-5-4-6-8-14/h9-12,14H,2-8,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.793 kcal/mol

Physical Properties
Molecular Weight: 304.386 g/mol	logS: -5.01149	SlogP: 4.1292	Reactive groups: 0

Topological Properties
Globularity: 0.0273231	Sterimol/B1: 2.37901	Sterimol/B2: 3.22274	Sterimol/B3: 3.51133
Sterimol/B4: 5.27086	Sterimol/L: 21.1784

Surface and Volume Properties
Accessible surface: 611.607	Positive charged surface: 435.62	Negative charged surface: 175.987	Volume: 308.5
Hydrophobic surface: 523.439	Hydrophilic surface: 88.168

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.