MMsINC Database Search


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MMsINC code: MMs03546005

Type: Neutral
Formula: C₂₃H₂₂O₃

SMILES:

O(CC(O)CO)c1ccc(cc1)CC1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C23H22O3/c24-14-17(25)15-26-18-11-9-16(10-12-18)13-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23-25H,13-15H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.957 kcal/mol

Physical Properties
Molecular Weight: 346.426 g/mol	logS: -5.94482	SlogP: 3.77357	Reactive groups: 0

Topological Properties
Globularity: 0.0273959	Sterimol/B1: 2.96277	Sterimol/B2: 3.5932	Sterimol/B3: 4.38957
Sterimol/B4: 6.47876	Sterimol/L: 19.3492

Surface and Volume Properties
Accessible surface: 617.307	Positive charged surface: 371.743	Negative charged surface: 235.55	Volume: 345.25
Hydrophobic surface: 513.208	Hydrophilic surface: 104.099

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

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Ions/Tautomers related molecules: no related molecules available.