MMsINC Database Search


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MMsINC code: MMs02314094

Type: Neutral
Formula: C₂₆H₂₂O₄

SMILES:

O(C(=O)C)c1ccc2c(cccc2)c1C(C)c1c2c(ccc1OC(=O)C)cccc2

InChI:

InChI=1/C26H22O4/c1-16(25-21-10-6-4-8-19(21)12-14-23(25)29-17(2)27)26-22-11-7-5-9-20(22)13-15-24(26)30-18(3)28/h4-16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.824 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -8.16583	SlogP: 5.9954	Reactive groups: 0

Topological Properties
Globularity: 0.486681	Sterimol/B1: 4.02744	Sterimol/B2: 6.06811	Sterimol/B3: 6.20109
Sterimol/B4: 6.84718	Sterimol/L: 13.2764

Surface and Volume Properties
Accessible surface: 611.173	Positive charged surface: 335.815	Negative charged surface: 266.677	Volume: 381.375
Hydrophobic surface: 539.776	Hydrophilic surface: 71.397

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.