MMsINC Database Search


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MMsINC code: MMs03300377

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O1c2c(OC(C(O)C)C1(C)C)cccc2

InChI:

InChI=1/C12H16O3/c1-8(13)11-12(2,3)15-10-7-5-4-6-9(10)14-11/h4-8,11,13H,1-3H3/t8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5819 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.41357	SlogP: 1.9858	Reactive groups: 0

Topological Properties
Globularity: 0.134859	Sterimol/B1: 2.06091	Sterimol/B2: 2.9944	Sterimol/B3: 3.62348
Sterimol/B4: 6.82189	Sterimol/L: 11.6094

Surface and Volume Properties
Accessible surface: 407.76	Positive charged surface: 258.696	Negative charged surface: 149.064	Volume: 207.875
Hydrophobic surface: 312.613	Hydrophilic surface: 95.147

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.