MMsINC Database Search


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MMsINC code: MMs01551911

Type: Neutral
Formula: C₁₇H₂₃NO₅S

SMILES:

S(C)c1cc(OC)c(cc1)C(OCC(=O)N1CC(OC(C1)C)C)=O

InChI:

InChI=1/C17H23NO5S/c1-11-8-18(9-12(2)23-11)16(19)10-22-17(20)14-6-5-13(24-4)7-15(14)21-3/h5-7,11-12H,8-10H2,1-4H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.626 kcal/mol

Physical Properties
Molecular Weight: 353.439 g/mol	logS: -3.85087	SlogP: 2.2097	Reactive groups: 0

Topological Properties
Globularity: 0.032887	Sterimol/B1: 3.21666	Sterimol/B2: 3.38235	Sterimol/B3: 3.74718
Sterimol/B4: 7.79077	Sterimol/L: 18.0241

Surface and Volume Properties
Accessible surface: 621.625	Positive charged surface: 425.227	Negative charged surface: 196.398	Volume: 332.125
Hydrophobic surface: 460.016	Hydrophilic surface: 161.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.