MMsINC Database Search


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MMsINC code: MMs02601808

Type: Neutral
Formula: C₂₆H₂₂O₄

SMILES:

O1c2c(cccc2)C(=O)C(OCC(=O)c2ccc(cc2)C(C)C)=C1c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.225 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -8.23851	SlogP: 5.6534	Reactive groups: 1

Topological Properties
Globularity: 0.0863901	Sterimol/B1: 3.5298	Sterimol/B2: 3.56528	Sterimol/B3: 4.87633
Sterimol/B4: 9.22872	Sterimol/L: 18.2422

Surface and Volume Properties
Accessible surface: 694.577	Positive charged surface: 402.559	Negative charged surface: 292.018	Volume: 391.875
Hydrophobic surface: 588.413	Hydrophilic surface: 106.164

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.