MMsINC Database Search


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MMsINC code: MMs02603042

Type: Ionized
Formula: C₂₆H₂₁O₅-

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(OCc2ccc(cc2)C(=O)[O-])=C1c1ccc(cc1)
C

InChI:

InChI=1/C26H22O5/c1-15-4-8-19(9-5-15)24-25(30-14-18-6-10-20(11-7-18)26(28)29)23(27)21-12-16(2)17(3)13-22(21)31-24/h4-13H,14H2,1-3H3,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.576 kcal/mol

Physical Properties
Molecular Weight: 413.449 g/mol	logS: -8.05441	SlogP: 4.40246	Reactive groups: 1

Topological Properties
Globularity: 0.0329916	Sterimol/B1: 2.38115	Sterimol/B2: 3.282	Sterimol/B3: 3.44921
Sterimol/B4: 10.589	Sterimol/L: 18.3474

Surface and Volume Properties
Accessible surface: 693.82	Positive charged surface: 382.772	Negative charged surface: 311.048	Volume: 399.125
Hydrophobic surface: 565.975	Hydrophilic surface: 127.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02603041
OTAVA-ZINC05557092