MMsINC Database Search


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MMsINC code: MMs02585769

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(ccc(OC(C(OCC)=O)c3ccccc3)c2C)C(=CC1=O)CC

InChI:

InChI=1/C22H22O5/c1-4-15-13-19(23)27-20-14(3)18(12-11-17(15)20)26-21(22(24)25-5-2)16-9-7-6-8-10-16/h6-13,21H,4-5H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.341 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -6.33075	SlogP: 4.48612	Reactive groups: 0

Topological Properties
Globularity: 0.116526	Sterimol/B1: 2.66374	Sterimol/B2: 4.3899	Sterimol/B3: 5.80598
Sterimol/B4: 6.86068	Sterimol/L: 15.6885

Surface and Volume Properties
Accessible surface: 650.143	Positive charged surface: 398.362	Negative charged surface: 251.781	Volume: 355.75
Hydrophobic surface: 522.203	Hydrophilic surface: 127.94

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.