MMsINC Database Search


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MMsINC code: MMs00668050

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(ccc(OC(C(OC)=O)c3ccccc3)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C22H22O5/c1-4-8-16-13-19(23)27-20-14(2)18(12-11-17(16)20)26-21(22(24)25-3)15-9-6-5-7-10-15/h5-7,9-13,21H,4,8H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.187 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -6.51876	SlogP: 4.48612	Reactive groups: 0

Topological Properties
Globularity: 0.0779828	Sterimol/B1: 3.459	Sterimol/B2: 3.75968	Sterimol/B3: 4.42006
Sterimol/B4: 8.40382	Sterimol/L: 17.0199

Surface and Volume Properties
Accessible surface: 643.847	Positive charged surface: 405.362	Negative charged surface: 238.485	Volume: 360.25
Hydrophobic surface: 536.192	Hydrophilic surface: 107.655

Pharmacophoric Properties
Hydrogen bond donors: 0	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.