MMsINC Database Search


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MMsINC code: MMs00607279

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(CC(=O)c1ccc(O)c(C)c1O)c1ccc(cc1)CCC

InChI:

InChI=1/C18H20O4/c1-3-4-13-5-7-14(8-6-13)22-11-17(20)15-9-10-16(19)12(2)18(15)21/h5-10,19,21H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8365 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -4.47544	SlogP: 3.62039	Reactive groups: 0

Topological Properties
Globularity: 0.0154878	Sterimol/B1: 2.46215	Sterimol/B2: 3.34886	Sterimol/B3: 3.61308
Sterimol/B4: 5.45648	Sterimol/L: 19.0025

Surface and Volume Properties
Accessible surface: 578.066	Positive charged surface: 367.241	Negative charged surface: 210.825	Volume: 299.5
Hydrophobic surface: 434.937	Hydrophilic surface: 143.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.