MMsINC Database Search


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MMsINC code: MMs03547486

Type: Neutral
Formula: C₂₂H₁₆O₃

SMILES:

O1C2C1c1c(ccc3c1cc1c(c4c(cc1)cccc4)c3)C(O)C2O

InChI:

InChI=1/C22H16O3/c23-19-15-8-7-13-9-16-12(6-5-11-3-1-2-4-14(11)16)10-17(13)18(15)21-22(25-21)20(19)24/h1-10,19-24H/t19-,20-,21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.834 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -7.00088	SlogP: 4.185	Reactive groups: 1

Topological Properties
Globularity: 0.0243346	Sterimol/B1: 3.27037	Sterimol/B2: 3.48208	Sterimol/B3: 4.17668
Sterimol/B4: 5.34802	Sterimol/L: 16.2433

Surface and Volume Properties
Accessible surface: 538.506	Positive charged surface: 273.292	Negative charged surface: 232.001	Volume: 309.625
Hydrophobic surface: 437.891	Hydrophilic surface: 100.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.