MMsINC Database Search


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MMsINC code: MMs02337620

Type: Neutral
Formula: C₁₅H₁₅ClO₃

SMILES:

ClC=1CC(C(=O)c2ccccc2)(C)C(CC=1)C(O)=O

InChI:

InChI=1/C15H15ClO3/c1-15(13(17)10-5-3-2-4-6-10)9-11(16)7-8-12(15)14(18)19/h2-7,12H,8-9H2,1H3,(H,18,19)/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0874 kcal/mol

Physical Properties
Molecular Weight: 278.735 g/mol	logS: -2.64969	SlogP: 3.6018	Reactive groups: 0

Topological Properties
Globularity: 0.288132	Sterimol/B1: 2.54894	Sterimol/B2: 3.90253	Sterimol/B3: 5.50248
Sterimol/B4: 6.32724	Sterimol/L: 11.7259

Surface and Volume Properties
Accessible surface: 462.099	Positive charged surface: 228.103	Negative charged surface: 233.996	Volume: 252.25
Hydrophobic surface: 340.511	Hydrophilic surface: 121.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02337621
NCID-ZINC01710453