MMsINC Database Search


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MMsINC code: MMs01549347

Type: Neutral
Formula: C₁₈H₁₈O₄S

SMILES:

s1c2CCCc2cc1C(OC(C(=O)c1ccc(OC)cc1)C)=O

InChI:

InChI=1/C18H18O4S/c1-11(17(19)12-6-8-14(21-2)9-7-12)22-18(20)16-10-13-4-3-5-15(13)23-16/h6-11H,3-5H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7931 kcal/mol

Physical Properties
Molecular Weight: 330.404 g/mol	logS: -4.62371	SlogP: 3.67354	Reactive groups: 0

Topological Properties
Globularity: 0.0385347	Sterimol/B1: 2.13659	Sterimol/B2: 3.27476	Sterimol/B3: 4.88845
Sterimol/B4: 5.53285	Sterimol/L: 19.8734

Surface and Volume Properties
Accessible surface: 598.888	Positive charged surface: 373.773	Negative charged surface: 225.115	Volume: 310.5
Hydrophobic surface: 502.36	Hydrophilic surface: 96.528

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.