MMsINC Database Search


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MMsINC code: MMs03092269

Type: Neutral
Formula: C₂₈H₂₄O₂

SMILES:

OC1(c2c(-c3c(cccc3)C1(O)Cc1ccccc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C28H24O2/c29-27(19-21-11-3-1-4-12-21)25-17-9-7-15-23(25)24-16-8-10-18-26(24)28(27,30)20-22-13-5-2-6-14-22/h1-18,29-30H,19-20H2/t27-,28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.657 kcal/mol

Physical Properties
Molecular Weight: 392.498 g/mol	logS: -7.16088	SlogP: 5.85074	Reactive groups: 0

Topological Properties
Globularity: 0.177698	Sterimol/B1: 3.78532	Sterimol/B2: 3.99893	Sterimol/B3: 5.15378
Sterimol/B4: 5.88809	Sterimol/L: 16.4859

Surface and Volume Properties
Accessible surface: 604.19	Positive charged surface: 351.358	Negative charged surface: 252.832	Volume: 394
Hydrophobic surface: 567.812	Hydrophilic surface: 36.378

Pharmacophoric Properties
Hydrogen bond donors: 2	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.