MMsINC Database Search


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MMsINC code: MMs01951274

Type: Neutral
Formula: C₂₆H₂₂O₄

SMILES:

O1c2c(cccc2)C(OC(=O)c2ccc(cc2)C(C)C)=C(Cc2ccccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.533 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -8.26441	SlogP: 5.53977	Reactive groups: 0

Topological Properties
Globularity: 0.089237	Sterimol/B1: 2.21762	Sterimol/B2: 5.26261	Sterimol/B3: 6.80208
Sterimol/B4: 6.80562	Sterimol/L: 15.5214

Surface and Volume Properties
Accessible surface: 668.345	Positive charged surface: 376.672	Negative charged surface: 291.672	Volume: 392
Hydrophobic surface: 560.745	Hydrophilic surface: 107.6

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.