MMsINC Database Search


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MMsINC code: MMs02807883

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(C(OC)=O)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C12H16O3/c1-8-5-6-11(7-9(8)2)15-10(3)12(13)14-4/h5-7,10H,1-4H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9698 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -3.11848	SlogP: 2.24374	Reactive groups: 0

Topological Properties
Globularity: 0.0557579	Sterimol/B1: 2.56523	Sterimol/B2: 2.96864	Sterimol/B3: 4.21496
Sterimol/B4: 4.97234	Sterimol/L: 14.4097

Surface and Volume Properties
Accessible surface: 451.044	Positive charged surface: 302.339	Negative charged surface: 148.704	Volume: 213.25
Hydrophobic surface: 385.298	Hydrophilic surface: 65.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.