MMsINC Database Search


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MMsINC code: MMs00634215

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O1c2c(ccc(OC)c2OC)C(C)=C(C)C1=O

InChI:

InChI=1/C13H14O4/c1-7-8(2)13(14)17-11-9(7)5-6-10(15-3)12(11)16-4/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8478 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -3.21911	SlogP: 2.4162	Reactive groups: 0

Topological Properties
Globularity: 0.0342582	Sterimol/B1: 2.1848	Sterimol/B2: 2.43852	Sterimol/B3: 2.80882
Sterimol/B4: 7.21116	Sterimol/L: 13.0727

Surface and Volume Properties
Accessible surface: 440.712	Positive charged surface: 315.157	Negative charged surface: 125.555	Volume: 223.5
Hydrophobic surface: 372.979	Hydrophilic surface: 67.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.