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MMsINC code: MMs02848511

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(C(C)c1ccc(cc1)C(C)(C)C)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C20H22O4/c1-13(14-9-11-15(12-10-14)20(2,3)4)24-19(23)17-8-6-5-7-16(17)18(21)22/h5-13H,1-4H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9388 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -5.8507	SlogP: 4.6958	Reactive groups: 0

Topological Properties
Globularity: 0.0535895	Sterimol/B1: 2.29061	Sterimol/B2: 2.95192	Sterimol/B3: 4.19567
Sterimol/B4: 8.04231	Sterimol/L: 16.7096

Surface and Volume Properties
Accessible surface: 591.812	Positive charged surface: 362.406	Negative charged surface: 229.406	Volume: 327
Hydrophobic surface: 419.707	Hydrophilic surface: 172.105

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02848512
PUBCHEM-ZINC02010018