MMsINC Database Search


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MMsINC code: MMs01674137

Type: Neutral
Formula: C₂₆H₂₂O₄

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H22O4/c1-18-12-13-22-21(15-26(28)30-24(22)14-18)17-29-25(27)16-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,23H,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.05 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -7.01643	SlogP: 5.06282	Reactive groups: 1

Topological Properties
Globularity: 0.0644173	Sterimol/B1: 3.71164	Sterimol/B2: 5.14849	Sterimol/B3: 5.28901
Sterimol/B4: 6.57591	Sterimol/L: 19.6683

Surface and Volume Properties
Accessible surface: 691.898	Positive charged surface: 391.325	Negative charged surface: 300.573	Volume: 390.5
Hydrophobic surface: 602.929	Hydrophilic surface: 88.969

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.