MMsINC Database Search


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MMsINC code: MMs02669985

Type: Neutral
Formula: C₁₀H₁₀O₃S

SMILES:

s1c2CC(CC(=O)c2cc1)C(OC)=O

InChI:

InChI=1/C10H10O3S/c1-13-10(12)6-4-8(11)7-2-3-14-9(7)5-6/h2-3,6H,4-5H2,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.259 kcal/mol

Physical Properties
Molecular Weight: 210.253 g/mol	logS: -1.7269	SlogP: 1.66617	Reactive groups: 0

Topological Properties
Globularity: 0.0404802	Sterimol/B1: 2.74001	Sterimol/B2: 3.12558	Sterimol/B3: 4.22758
Sterimol/B4: 4.35027	Sterimol/L: 13.2964

Surface and Volume Properties
Accessible surface: 394.585	Positive charged surface: 231.132	Negative charged surface: 163.453	Volume: 187.375
Hydrophobic surface: 318.241	Hydrophilic surface: 76.344

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.