MMsINC Database Search


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MMsINC code: MMs01796027

Type: Neutral
Formula: C₂₆H₂₂O₄

SMILES:

O1c2c(ccc(OC\C=C\c3ccccc3)c2)C(=O)C(c2ccc(OC)cc2)=C1C

InChI:

InChI=1/C26H22O4/c1-18-25(20-10-12-21(28-2)13-11-20)26(27)23-15-14-22(17-24(23)30-18)29-16-6-9-19-7-4-3-5-8-19/h3-15,17H,16H2,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.01 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -6.93992	SlogP: 5.7937	Reactive groups: 1

Topological Properties
Globularity: 0.0170392	Sterimol/B1: 2.45965	Sterimol/B2: 2.56222	Sterimol/B3: 4.09673
Sterimol/B4: 6.42233	Sterimol/L: 24.9661

Surface and Volume Properties
Accessible surface: 715.45	Positive charged surface: 425.861	Negative charged surface: 289.588	Volume: 395.25
Hydrophobic surface: 647.928	Hydrophilic surface: 67.522

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.