MMsINC Database Search


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MMsINC code: MMs00740662

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

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

InChI:

InChI=1/C15H14O5/c1-3-6-18-15(17)9-19-11-4-5-12-10(2)7-14(16)20-13(12)8-11/h3-5,7-8H,1,6,9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2785 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -4.05618	SlogP: 2.1169	Reactive groups: 1

Topological Properties
Globularity: 0.0109129	Sterimol/B1: 1.97544	Sterimol/B2: 2.59586	Sterimol/B3: 2.66988
Sterimol/B4: 6.40941	Sterimol/L: 17.9599

Surface and Volume Properties
Accessible surface: 525.175	Positive charged surface: 295.082	Negative charged surface: 230.093	Volume: 256.125
Hydrophobic surface: 343.388	Hydrophilic surface: 181.787

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.