MMsINC Database Search


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MMsINC code: MMs01791611

Type: Neutral
Formula: C₂₄H₂₈O₄

SMILES:

O1c2c(ccc(OCc3cc(OC)ccc3)c2)C(C)=C(CCCCCC)C1=O

InChI:

InChI=1/C24H28O4/c1-4-5-6-7-11-22-17(2)21-13-12-20(15-23(21)28-24(22)25)27-16-18-9-8-10-19(14-18)26-3/h8-10,12-15H,4-7,11,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4725 kcal/mol

Physical Properties
Molecular Weight: 380.484 g/mol	logS: -7.56311	SlogP: 6.2035	Reactive groups: 0

Topological Properties
Globularity: 0.0354703	Sterimol/B1: 2.91539	Sterimol/B2: 3.69586	Sterimol/B3: 4.9741
Sterimol/B4: 5.9106	Sterimol/L: 24.3216

Surface and Volume Properties
Accessible surface: 716.607	Positive charged surface: 485.001	Negative charged surface: 231.606	Volume: 388
Hydrophobic surface: 619.462	Hydrophilic surface: 97.145

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.