MMsINC Database Search


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MMsINC code: MMs00257878

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

O1c2cc(OCC(OC)=O)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C15H14O5/c1-18-14(16)8-19-9-5-6-11-10-3-2-4-12(10)15(17)20-13(11)7-9/h5-7H,2-4,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1508 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -3.99008	SlogP: 2.0949	Reactive groups: 1

Topological Properties
Globularity: 0.013527	Sterimol/B1: 2.65077	Sterimol/B2: 2.83701	Sterimol/B3: 3.47231
Sterimol/B4: 5.09331	Sterimol/L: 16.7828

Surface and Volume Properties
Accessible surface: 505.476	Positive charged surface: 341.803	Negative charged surface: 163.673	Volume: 250
Hydrophobic surface: 387.71	Hydrophilic surface: 117.766

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.