MMsINC Database Search


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MMsINC code: MMs00586825

Type: Neutral
Formula: C₂₂H₁₈O₃

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(OCc1cc(ccc1)C)c2C

InChI:

InChI=1/C22H18O3/c1-14-6-5-7-16(12-14)13-24-20-11-10-18-17-8-3-4-9-19(17)22(23)25-21(18)15(20)2/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.396 kcal/mol

Physical Properties
Molecular Weight: 330.383 g/mol	logS: -7.14423	SlogP: 5.34844	Reactive groups: 0

Topological Properties
Globularity: 0.0540274	Sterimol/B1: 2.20048	Sterimol/B2: 4.3961	Sterimol/B3: 4.50746
Sterimol/B4: 6.00955	Sterimol/L: 18.3366

Surface and Volume Properties
Accessible surface: 597.76	Positive charged surface: 332.543	Negative charged surface: 255.447	Volume: 324.5
Hydrophobic surface: 539.056	Hydrophilic surface: 58.704

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.