MMsINC Database Search


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MMsINC code: MMs02886395

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O1C(OCC1C)c1cc(OCC)c(O)cc1

InChI:

InChI=1/C12H16O4/c1-3-14-11-6-9(4-5-10(11)13)12-15-7-8(2)16-12/h4-6,8,12-13H,3,7H2,1-2H3/t8-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5654 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -2.01614	SlogP: 2.3203	Reactive groups: 0

Topological Properties
Globularity: 0.0436112	Sterimol/B1: 2.56885	Sterimol/B2: 3.09125	Sterimol/B3: 3.11364
Sterimol/B4: 6.80517	Sterimol/L: 14.1296

Surface and Volume Properties
Accessible surface: 460.625	Positive charged surface: 331.863	Negative charged surface: 128.762	Volume: 218.75
Hydrophobic surface: 343.138	Hydrophilic surface: 117.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.