MMsINC Database Search


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MMsINC code: MMs01792386

Type: Neutral
Formula: C₂₆H₂₂O₅

SMILES:

o1c(c2c(c1C)C(OC(=O)c1ccc(cc1)C)=CC(=CC2=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C26H22O5/c1-15-5-7-19(8-6-15)26(28)31-23-14-20(18-9-11-21(29-4)12-10-18)13-22(27)24-16(2)30-17(3)25(23)24/h5-14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.679 kcal/mol

Physical Properties
Molecular Weight: 414.457 g/mol	logS: -7.50114	SlogP: 5.69126	Reactive groups: 1

Topological Properties
Globularity: 0.0631061	Sterimol/B1: 2.6599	Sterimol/B2: 3.32291	Sterimol/B3: 4.0253
Sterimol/B4: 11.326	Sterimol/L: 18.2075

Surface and Volume Properties
Accessible surface: 689.672	Positive charged surface: 410.886	Negative charged surface: 278.786	Volume: 398.5
Hydrophobic surface: 614.588	Hydrophilic surface: 75.084

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.