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MMsINC code: MMs00432404

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O(C(=O)C1C2c3c(C(c4c2cccc4)C1C(O)=O)cccc3)C(C)C

InChI:

InChI=1/C21H20O4/c1-11(2)25-21(24)19-17-14-9-5-3-7-12(14)16(18(19)20(22)23)13-8-4-6-10-15(13)17/h3-11,16-19H,1-2H3,(H,22,23)/t16-,17+,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8133 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -3.81459	SlogP: 3.546	Reactive groups: 0

Topological Properties
Globularity: 0.235167	Sterimol/B1: 3.09274	Sterimol/B2: 4.8619	Sterimol/B3: 5.50972
Sterimol/B4: 6.81284	Sterimol/L: 14.3212

Surface and Volume Properties
Accessible surface: 564.757	Positive charged surface: 358.78	Negative charged surface: 205.977	Volume: 320.375
Hydrophobic surface: 438.924	Hydrophilic surface: 125.833

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

MMs00432405
ASINEX-ZINC05002939