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MMsINC code: MMs03316075

Type: Neutral
Formula: C₂₄H₂₈O₆

SMILES:

O(CCCCOc1ccc(cc1)\C=C\C(O)=O)c1ccc(C(=O)C)c(O)c1CCC

InChI:

InChI=1/C24H28O6/c1-3-6-21-22(13-12-20(17(2)25)24(21)28)30-16-5-4-15-29-19-10-7-18(8-11-19)9-14-23(26)27/h7-14,28H,3-6,15-16H2,1-2H3,(H,26,27)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7662 kcal/mol

Physical Properties
Molecular Weight: 412.482 g/mol	logS: -5.29997	SlogP: 4.88307	Reactive groups: 0

Topological Properties
Globularity: 0.00927865	Sterimol/B1: 1.99256	Sterimol/B2: 2.44692	Sterimol/B3: 3.22696
Sterimol/B4: 9.38398	Sterimol/L: 23.7058

Surface and Volume Properties
Accessible surface: 755.043	Positive charged surface: 472.286	Negative charged surface: 282.757	Volume: 407.5
Hydrophobic surface: 557.792	Hydrophilic surface: 197.251

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03316076
PUBCHEM-ZINC05591529