MMsINC Database Search


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MMsINC code: MMs02861584

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O(C(=O)C(=O)C)CCCCOC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C16H18O5/c1-13(17)16(19)21-12-6-5-11-20-15(18)10-9-14-7-3-2-4-8-14/h2-4,7-10H,5-6,11-12H2,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7745 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -3.42285	SlogP: 2.1554	Reactive groups: 0

Topological Properties
Globularity: 0.00606256	Sterimol/B1: 2.3755	Sterimol/B2: 2.37554	Sterimol/B3: 3.84724
Sterimol/B4: 4.31057	Sterimol/L: 22.002

Surface and Volume Properties
Accessible surface: 591.504	Positive charged surface: 344.426	Negative charged surface: 247.078	Volume: 286.5
Hydrophobic surface: 462.448	Hydrophilic surface: 129.056

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.