MMsINC Database Search


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MMsINC code: MMs03524043

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O(CC(O)(CO)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C12H18O3/c1-9-4-5-11(6-10(9)2)15-8-12(3,14)7-13/h4-6,13-14H,7-8H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.32 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -2.30523	SlogP: 1.42554	Reactive groups: 0

Topological Properties
Globularity: 0.0490491	Sterimol/B1: 2.97641	Sterimol/B2: 3.22257	Sterimol/B3: 3.69019
Sterimol/B4: 5.14176	Sterimol/L: 14.281

Surface and Volume Properties
Accessible surface: 451.734	Positive charged surface: 301.956	Negative charged surface: 149.779	Volume: 216.625
Hydrophobic surface: 344.999	Hydrophilic surface: 106.735

Pharmacophoric Properties
Hydrogen bond donors: 2	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.