MMsINC Database Search


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MMsINC code: MMs01638507

Type: Neutral
Formula: C₁₉H₂₆O₅

SMILES:

O(C(=O)COC(=O)c1ccc(O)cc1)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C19H26O5/c1-12(2)16-9-4-13(3)10-17(16)24-18(21)11-23-19(22)14-5-7-15(20)8-6-14/h5-8,12-13,16-17,20H,4,9-11H2,1-3H3/t13-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.665 kcal/mol

Physical Properties
Molecular Weight: 334.412 g/mol	logS: -5.0314	SlogP: 3.553	Reactive groups: 1

Topological Properties
Globularity: 0.0671001	Sterimol/B1: 2.14165	Sterimol/B2: 3.67931	Sterimol/B3: 3.98051
Sterimol/B4: 9.14071	Sterimol/L: 17.6017

Surface and Volume Properties
Accessible surface: 621.676	Positive charged surface: 412.132	Negative charged surface: 209.544	Volume: 331.25
Hydrophobic surface: 442.593	Hydrophilic surface: 179.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.