MMsINC Database Search


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MMsINC code: MMs02225963

Type: Neutral
Formula: C₂₆H₂₂O₂

SMILES:

OC1(c2c(c(ccc2C)C)C(=O)c2c1c(ccc2C)C)C#Cc1ccccc1

InChI:

InChI=1/C26H22O2/c1-16-10-12-18(3)23-21(16)25(27)22-17(2)11-13-19(4)24(22)26(23,28)15-14-20-8-6-5-7-9-20/h5-13,28H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.855 kcal/mol

Physical Properties
Molecular Weight: 366.46 g/mol	logS: -7.94293	SlogP: 5.06379	Reactive groups: 0

Topological Properties
Globularity: 0.095539	Sterimol/B1: 2.83683	Sterimol/B2: 3.58598	Sterimol/B3: 4.91519
Sterimol/B4: 8.50868	Sterimol/L: 15.0802

Surface and Volume Properties
Accessible surface: 601.694	Positive charged surface: 336.329	Negative charged surface: 265.364	Volume: 367.25
Hydrophobic surface: 555.825	Hydrophilic surface: 45.869

Pharmacophoric Properties
Hydrogen bond donors: 1	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.