MMsINC Database Search


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MMsINC code: MMs01549277

Type: Neutral
Formula: C₁₈H₁₈O₄S

SMILES:

s1c2CCCc2cc1C(OCc1cc(ccc1OC)C(=O)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1403 kcal/mol

Physical Properties
Molecular Weight: 330.404 g/mol	logS: -4.27742	SlogP: 4.07134	Reactive groups: 0

Topological Properties
Globularity: 0.0121514	Sterimol/B1: 2.51505	Sterimol/B2: 2.5859	Sterimol/B3: 2.91006
Sterimol/B4: 9.49017	Sterimol/L: 16.4297

Surface and Volume Properties
Accessible surface: 588.797	Positive charged surface: 386.613	Negative charged surface: 202.184	Volume: 308.625
Hydrophobic surface: 503.442	Hydrophilic surface: 85.355

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

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.