MMsINC Database Search


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MMsINC code: MMs02866303

Type: Neutral
Formula: C₂₆H₂₂O₄

SMILES:

O1C(=C\C(=C/c2ccc(OCc3ccccc3)cc2)\C1=O)c1ccc(cc1OC)C

InChI:

InChI=1/C26H22O4/c1-18-8-13-23(24(14-18)28-2)25-16-21(26(27)30-25)15-19-9-11-22(12-10-19)29-17-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.815 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -7.43292	SlogP: 5.83032	Reactive groups: 0

Topological Properties
Globularity: 0.0176686	Sterimol/B1: 3.12879	Sterimol/B2: 3.29894	Sterimol/B3: 3.3265
Sterimol/B4: 6.79004	Sterimol/L: 23.2077

Surface and Volume Properties
Accessible surface: 714.431	Positive charged surface: 438.455	Negative charged surface: 275.976	Volume: 391.5
Hydrophobic surface: 662.164	Hydrophilic surface: 52.267

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.