MMsINC Database Search


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MMsINC code: MMs02660837

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

O1c2c(C=C(C(OC(C)(C)C)=O)C1=O)cccc2

InChI:

InChI=1/C14H14O4/c1-14(2,3)18-13(16)10-8-9-6-4-5-7-11(9)17-12(10)15/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5208 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -4.17039	SlogP: 2.3307	Reactive groups: 0

Topological Properties
Globularity: 0.0484469	Sterimol/B1: 2.32116	Sterimol/B2: 3.26716	Sterimol/B3: 4.63303
Sterimol/B4: 4.91315	Sterimol/L: 14.6882

Surface and Volume Properties
Accessible surface: 465.584	Positive charged surface: 268.431	Negative charged surface: 197.153	Volume: 233.875
Hydrophobic surface: 337.389	Hydrophilic surface: 128.195

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