MMsINC Database Search


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MMsINC code: MMs03095425

Type: Neutral
Formula: C₂₂H₁₆O₇

SMILES:

Oc1c2c(cc3c1ccc(CC)c3C(OC)=O)C(=O)c1c(C2=O)c(O)ccc1O

InChI:

InChI=1/C22H16O7/c1-3-9-4-5-10-11(15(9)22(28)29-2)8-12-16(19(10)25)21(27)18-14(24)7-6-13(23)17(18)20(12)26/h4-8,23-25H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.288 kcal/mol

Physical Properties
Molecular Weight: 392.363 g/mol	logS: -6.0479	SlogP: 3.08097	Reactive groups: 0

Topological Properties
Globularity: 0.0227486	Sterimol/B1: 2.13035	Sterimol/B2: 4.15517	Sterimol/B3: 4.92011
Sterimol/B4: 5.84374	Sterimol/L: 16.8915

Surface and Volume Properties
Accessible surface: 598.407	Positive charged surface: 372.86	Negative charged surface: 215.008	Volume: 342.875
Hydrophobic surface: 372.6	Hydrophilic surface: 225.807

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.