MMsINC Database Search


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MMsINC code: MMs02906286

Type: Neutral
Formula: C₂₄H₃₀O₄

SMILES:

O(CC)c1cc(ccc1OCCCC)\C=C\C(Oc1ccccc1C(C)C)=O

InChI:

InChI=1/C24H30O4/c1-5-7-16-27-22-14-12-19(17-23(22)26-6-2)13-15-24(25)28-21-11-9-8-10-20(21)18(3)4/h8-15,17-18H,5-7,16H2,1-4H3/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.198 kcal/mol

Physical Properties
Molecular Weight: 382.5 g/mol	logS: -6.66784	SlogP: 6.0064	Reactive groups: 0

Topological Properties
Globularity: 0.0599746	Sterimol/B1: 2.51486	Sterimol/B2: 4.59606	Sterimol/B3: 4.89452
Sterimol/B4: 10.2552	Sterimol/L: 21.112

Surface and Volume Properties
Accessible surface: 748.992	Positive charged surface: 498.358	Negative charged surface: 250.633	Volume: 400.125
Hydrophobic surface: 626.703	Hydrophilic surface: 122.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.