MMsINC Database Search


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MMsINC code: MMs00597399

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

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

InChI:

InChI=1/C14H14O4/c1-3-4-10-7-14(16)18-13-8-11(17-9(2)15)5-6-12(10)13/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.314 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -4.48536	SlogP: 2.7144	Reactive groups: 0

Topological Properties
Globularity: 0.0355858	Sterimol/B1: 2.28299	Sterimol/B2: 2.46079	Sterimol/B3: 3.24404
Sterimol/B4: 7.75045	Sterimol/L: 14.7218

Surface and Volume Properties
Accessible surface: 469.914	Positive charged surface: 274.064	Negative charged surface: 195.85	Volume: 232.75
Hydrophobic surface: 337.849	Hydrophilic surface: 132.065

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.