MMsINC Database Search


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MMsINC code: MMs03135130

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O1c2c(OCC1(O)C(C)(C)C)cccc2

InChI:

InChI=1/C12H16O3/c1-11(2,3)12(13)8-14-9-6-4-5-7-10(9)15-12/h4-7,13H,8H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4519 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.42042	SlogP: 2.1925	Reactive groups: 0

Topological Properties
Globularity: 0.131706	Sterimol/B1: 1.99143	Sterimol/B2: 3.57717	Sterimol/B3: 4.20358
Sterimol/B4: 5.09765	Sterimol/L: 12.3696

Surface and Volume Properties
Accessible surface: 403.643	Positive charged surface: 257.762	Negative charged surface: 145.882	Volume: 207.5
Hydrophobic surface: 311.916	Hydrophilic surface: 91.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.