MMsINC Database Search


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MMsINC code: MMs01501095

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

o1c2c(cccc2)c(COCC)c1C(OC(C(=O)c1ccc(cc1)C)C)=O

InChI:

InChI=1/C22H22O5/c1-4-25-13-18-17-7-5-6-8-19(17)27-21(18)22(24)26-15(3)20(23)16-11-9-14(2)10-12-16/h5-12,15H,4,13H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2945 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -6.70865	SlogP: 4.97232	Reactive groups: 0

Topological Properties
Globularity: 0.0398528	Sterimol/B1: 2.52379	Sterimol/B2: 3.41875	Sterimol/B3: 4.16732
Sterimol/B4: 10.1594	Sterimol/L: 19.1394

Surface and Volume Properties
Accessible surface: 676.593	Positive charged surface: 413.643	Negative charged surface: 258.263	Volume: 359.375
Hydrophobic surface: 556.52	Hydrophilic surface: 120.073

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.