MMsINC Database Search


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MMsINC code: MMs03418788

Type: Neutral
Formula: C₂₄H₂₄O₄

SMILES:

O(CC)C(=O)\C=C\c1ccc(cc1)\C=C\c1ccc(cc1)\C=C/C(OCC)=O

InChI:

InChI=1/C24H24O4/c1-3-27-23(25)17-15-21-11-7-19(8-12-21)5-6-20-9-13-22(14-10-20)16-18-24(26)28-4-2/h5-18H,3-4H2,1-2H3/b6-5+,17-15-,18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.872 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -6.68858	SlogP: 5.0096	Reactive groups: 0

Topological Properties
Globularity: 0.0229346	Sterimol/B1: 2.51049	Sterimol/B2: 4.62214	Sterimol/B3: 4.66707
Sterimol/B4: 6.2232	Sterimol/L: 23.823

Surface and Volume Properties
Accessible surface: 739.409	Positive charged surface: 441.869	Negative charged surface: 297.54	Volume: 382.25
Hydrophobic surface: 624.488	Hydrophilic surface: 114.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.