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MMsINC code: MMs00399851

Type: Neutral
Formula: C₂₁H₂₄O₆

SMILES:

O(C)c1cc(ccc1OC)C(C1C(=O)CCCC1=O)C=1C(=O)CCCC=1O

InChI:

InChI=1/C21H24O6/c1-26-17-10-9-12(11-18(17)27-2)19(20-13(22)5-3-6-14(20)23)21-15(24)7-4-8-16(21)25/h9-11,19-20,24H,3-8H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0436 kcal/mol

Physical Properties
Molecular Weight: 372.417 g/mol	logS: -2.56415	SlogP: 3.2908	Reactive groups: 1

Topological Properties
Globularity: 0.335058	Sterimol/B1: 2.88143	Sterimol/B2: 5.56415	Sterimol/B3: 5.97942
Sterimol/B4: 7.00276	Sterimol/L: 14.0084

Surface and Volume Properties
Accessible surface: 589.836	Positive charged surface: 436.229	Negative charged surface: 153.607	Volume: 347.25
Hydrophobic surface: 471.563	Hydrophilic surface: 118.273

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00399853
ASINEX-ZINC04903318