MMsINC Database Search


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MMsINC code: MMs00637145

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(ccc(OC(C(OCC)=O)C)c2)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C22H22O5/c1-4-25-21(23)15(3)26-17-10-11-18-14(2)19(22(24)27-20(18)13-17)12-16-8-6-5-7-9-16/h5-11,13,15H,4,12H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.071 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -6.05333	SlogP: 3.95217	Reactive groups: 0

Topological Properties
Globularity: 0.0689136	Sterimol/B1: 3.30309	Sterimol/B2: 3.76995	Sterimol/B3: 4.64383
Sterimol/B4: 6.72307	Sterimol/L: 18.6829

Surface and Volume Properties
Accessible surface: 646.215	Positive charged surface: 388.51	Negative charged surface: 257.705	Volume: 353.625
Hydrophobic surface: 512.976	Hydrophilic surface: 133.239

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.