MMsINC Database Search


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MMsINC code: MMs00778344

Type: Neutral
Formula: C₂₄H₂₆O₄

SMILES:

O(CCOCCOc1c2c(ccc1)cccc2)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C24H26O4/c1-3-7-19-12-13-23(24(18-19)25-2)28-17-15-26-14-16-27-22-11-6-9-20-8-4-5-10-21(20)22/h3-13,18H,14-17H2,1-2H3/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.468 kcal/mol

Physical Properties
Molecular Weight: 378.468 g/mol	logS: -6.77797	SlogP: 5.3559	Reactive groups: 0

Topological Properties
Globularity: 0.123037	Sterimol/B1: 3.34802	Sterimol/B2: 4.64705	Sterimol/B3: 5.06244
Sterimol/B4: 8.02219	Sterimol/L: 18.9557

Surface and Volume Properties
Accessible surface: 739.581	Positive charged surface: 502.465	Negative charged surface: 226.759	Volume: 387.875
Hydrophobic surface: 708.033	Hydrophilic surface: 31.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.