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MMsINC code: MMs02678149

Type: Ionized
Formula: C₂₀H₂₁O₄-

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)/p-1/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4276 kcal/mol

Physical Properties
Molecular Weight: 325.384 g/mol	logS: -5.0718	SlogP: 3.1793	Reactive groups: 0

Topological Properties
Globularity: 0.128628	Sterimol/B1: 2.4495	Sterimol/B2: 2.53364	Sterimol/B3: 5.57253
Sterimol/B4: 8.50223	Sterimol/L: 16.1696

Surface and Volume Properties
Accessible surface: 576.528	Positive charged surface: 324.534	Negative charged surface: 251.995	Volume: 329.125
Hydrophobic surface: 453.341	Hydrophilic surface: 123.187

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02678148
PUBCHEM-ZINC00409755