MMsINC Database Search


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MMsINC code: MMs03547490

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

OC1C(O)C(O)c2c(c3c(cc4c5c(ccc4c3)cccc5)cc2)C1O

InChI:

InChI=1/C22H18O4/c23-19-15-8-7-13-9-16-12(6-5-11-3-1-2-4-14(11)16)10-17(13)18(15)20(24)22(26)21(19)25/h1-10,19-26H/t19-,20-,21+,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.938 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -6.30432	SlogP: 3.1394	Reactive groups: 0

Topological Properties
Globularity: 0.0174318	Sterimol/B1: 2.96653	Sterimol/B2: 2.96689	Sterimol/B3: 4.60518
Sterimol/B4: 5.0557	Sterimol/L: 17.0282

Surface and Volume Properties
Accessible surface: 544.637	Positive charged surface: 300.529	Negative charged surface: 214.6	Volume: 321.25
Hydrophobic surface: 389.04	Hydrophilic surface: 155.597

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.