MMsINC Database Search


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MMsINC code: MMs02794135

Type: Neutral
Formula: C₂₄H₂₂O₄

SMILES:

O(CC(Oc1ccc(OCc2ccccc2)cc1)=O)c1ccccc1CC=C

InChI:

InChI=1/C24H22O4/c1-2-8-20-11-6-7-12-23(20)27-18-24(25)28-22-15-13-21(14-16-22)26-17-19-9-4-3-5-10-19/h2-7,9-16H,1,8,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.239 kcal/mol

Physical Properties
Molecular Weight: 374.436 g/mol	logS: -6.5522	SlogP: 5.24487	Reactive groups: 0

Topological Properties
Globularity: 0.0247285	Sterimol/B1: 2.097	Sterimol/B2: 2.89143	Sterimol/B3: 4.55916
Sterimol/B4: 8.21384	Sterimol/L: 22.2178

Surface and Volume Properties
Accessible surface: 710.55	Positive charged surface: 410.121	Negative charged surface: 300.429	Volume: 378
Hydrophobic surface: 620.769	Hydrophilic surface: 89.781

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.