MMsINC Database Search


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MMsINC code: MMs02378625

Type: Neutral
Formula: C₂₄H₂₈O₄

SMILES:

O(C)c1cc2c(cc1O)CCCCC2C=1c2cc(OC)c(O)cc2CCCC=1

InChI:

InChI=1/C24H28O4/c1-27-23-13-19-15(11-21(23)25)7-3-5-9-17(19)18-10-6-4-8-16-12-22(26)24(28-2)14-20(16)18/h9,11-14,18,25-26H,3-8,10H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.285 kcal/mol

Physical Properties
Molecular Weight: 380.484 g/mol	logS: -6.51898	SlogP: 5.34484	Reactive groups: 0

Topological Properties
Globularity: 0.335698	Sterimol/B1: 2.45932	Sterimol/B2: 3.27439	Sterimol/B3: 6.22129
Sterimol/B4: 8.65129	Sterimol/L: 13.7359

Surface and Volume Properties
Accessible surface: 605.31	Positive charged surface: 456.87	Negative charged surface: 148.44	Volume: 374.625
Hydrophobic surface: 486.453	Hydrophilic surface: 118.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.