MMsINC Database Search


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MMsINC code: MMs02522009

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)cc(OC)c2

InChI:

InChI=1/C12H14O4/c1-12(2)6-9(14)11-8(13)4-7(15-3)5-10(11)16-12/h4-5,13H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1676 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.11378	SlogP: 2.1446	Reactive groups: 0

Topological Properties
Globularity: 0.0834219	Sterimol/B1: 1.99167	Sterimol/B2: 3.70995	Sterimol/B3: 4.79081
Sterimol/B4: 4.79344	Sterimol/L: 13.0425

Surface and Volume Properties
Accessible surface: 416.798	Positive charged surface: 287.664	Negative charged surface: 129.134	Volume: 208.5
Hydrophobic surface: 291.675	Hydrophilic surface: 125.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.