MMsINC Database Search


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MMsINC code: MMs02468865

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O(CCCC)C(=O)/C(/O)=C/C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C16H18O4/c1-2-3-11-20-16(19)15(18)12-14(17)10-9-13-7-5-4-6-8-13/h4-10,12,18H,2-3,11H2,1H3/b10-9+,15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3757 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -3.82788	SlogP: 3.0541	Reactive groups: 1

Topological Properties
Globularity: 0.00579082	Sterimol/B1: 2.46632	Sterimol/B2: 2.56515	Sterimol/B3: 3.57446
Sterimol/B4: 4.40645	Sterimol/L: 20.874

Surface and Volume Properties
Accessible surface: 572.999	Positive charged surface: 339.431	Negative charged surface: 233.568	Volume: 276.375
Hydrophobic surface: 443.195	Hydrophilic surface: 129.804

Pharmacophoric Properties
Hydrogen bond donors: 2	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.