MMsINC Database Search


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MMsINC code: MMs02292986

Type: Neutral
Formula: C₂₆H₂₂O₂

SMILES:

O(CC)C1(c2c3c(cccc3ccc2)C1(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H22O2/c1-2-28-26(21-15-7-4-8-16-21)23-18-10-12-19-11-9-17-22(24(19)23)25(26,27)20-13-5-3-6-14-20/h3-18,27H,2H2,1H3/t25-,26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.824 kcal/mol

Physical Properties
Molecular Weight: 366.46 g/mol	logS: -7.16183	SlogP: 5.9924	Reactive groups: 0

Topological Properties
Globularity: 0.517877	Sterimol/B1: 2.27474	Sterimol/B2: 6.13826	Sterimol/B3: 6.39181
Sterimol/B4: 7.33808	Sterimol/L: 12.8563

Surface and Volume Properties
Accessible surface: 593.045	Positive charged surface: 354.403	Negative charged surface: 234.274	Volume: 367.25
Hydrophobic surface: 551.135	Hydrophilic surface: 41.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

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Ions/Tautomers related molecules: no related molecules available.