MMsINC Database Search


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MMsINC code: MMs01341361

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

O1c2c(ccc(OC(C(=O)C)C)c2)C(=CC1=O)C

InChI:

InChI=1/C14H14O4/c1-8-6-14(16)18-13-7-11(4-5-12(8)13)17-10(3)9(2)15/h4-7,10H,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6927 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -3.8177	SlogP: 2.3652	Reactive groups: 0

Topological Properties
Globularity: 0.0517658	Sterimol/B1: 3.34492	Sterimol/B2: 3.45914	Sterimol/B3: 3.75745
Sterimol/B4: 6.27839	Sterimol/L: 14.6513

Surface and Volume Properties
Accessible surface: 468.268	Positive charged surface: 260.969	Negative charged surface: 207.299	Volume: 234.375
Hydrophobic surface: 337.425	Hydrophilic surface: 130.843

Pharmacophoric Properties
Hydrogen bond donors: 0	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.