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MMsINC code: MMs02678148

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)C(C(CC)c1ccccc1)CC

InChI:

InChI=1/C20H22O4/c1-3-15(14-10-6-5-7-11-14)18(4-2)24-20(23)17-13-9-8-12-16(17)19(21)22/h5-13,15,18H,3-4H2,1-2H3,(H,21,22)/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1047 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -4.81135	SlogP: 4.514	Reactive groups: 0

Topological Properties
Globularity: 0.161412	Sterimol/B1: 2.46377	Sterimol/B2: 2.53399	Sterimol/B3: 6.16508
Sterimol/B4: 7.67345	Sterimol/L: 16.2358

Surface and Volume Properties
Accessible surface: 581.803	Positive charged surface: 359.187	Negative charged surface: 222.615	Volume: 326.125
Hydrophobic surface: 452.386	Hydrophilic surface: 129.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs02678149
PUBCHEM-ZINC00409755