MMsINC Database Search


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MMsINC code: MMs02579231

Type: Neutral
Formula: C₂₂H₁₆O₄

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C=C1c1c2c(ccc1)cccc2C(O)=O

InChI:

InChI=1/C22H16O4/c1-12-9-17-18(23)11-20(26-19(17)10-13(12)2)15-7-3-5-14-6-4-8-16(21(14)15)22(24)25/h3-11H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.831 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -7.34361	SlogP: 4.77104	Reactive groups: 1

Topological Properties
Globularity: 0.0817402	Sterimol/B1: 3.25765	Sterimol/B2: 4.22432	Sterimol/B3: 4.4689
Sterimol/B4: 5.0415	Sterimol/L: 15.2308

Surface and Volume Properties
Accessible surface: 538.99	Positive charged surface: 292.772	Negative charged surface: 236.336	Volume: 317.75
Hydrophobic surface: 453.994	Hydrophilic surface: 84.996

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02579232
OTAVA-ZINC01993287