MMsINC Database Search


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MMsINC code: MMs02808165

Type: Neutral
Formula: C₂₆H₂₂O₂

SMILES:

O=C1c2c(CC1Cc1ccccc1)cc1c(CC(Cc3ccccc3)C1=O)c2

InChI:

InChI=1/C26H22O2/c27-25-21(11-17-7-3-1-4-8-17)13-19-15-24-20(16-23(19)25)14-22(26(24)28)12-18-9-5-2-6-10-18/h1-10,15-16,21-22H,11-14H2/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.2 kcal/mol

Physical Properties
Molecular Weight: 366.46 g/mol	logS: -5.53414	SlogP: 4.88188	Reactive groups: 0

Topological Properties
Globularity: 0.0289711	Sterimol/B1: 2.74055	Sterimol/B2: 2.99382	Sterimol/B3: 3.45286
Sterimol/B4: 5.23397	Sterimol/L: 20.3365

Surface and Volume Properties
Accessible surface: 645.029	Positive charged surface: 386.728	Negative charged surface: 258.301	Volume: 367
Hydrophobic surface: 597.856	Hydrophilic surface: 47.173

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

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Ions/Tautomers related molecules: no related molecules available.