MMsINC Database Search


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MMsINC code: MMs02310395

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O=C1c2c(cc(cc2)C(=O)CCCC)C(=O)C=C1C

InChI:

InChI=1/C16H16O3/c1-3-4-5-14(17)11-6-7-12-13(9-11)15(18)8-10(2)16(12)19/h6-9H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4154 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -4.21079	SlogP: 3.3848	Reactive groups: 1

Topological Properties
Globularity: 0.0115617	Sterimol/B1: 2.37558	Sterimol/B2: 2.37723	Sterimol/B3: 4.19774
Sterimol/B4: 4.56237	Sterimol/L: 17.3571

Surface and Volume Properties
Accessible surface: 496.223	Positive charged surface: 290.917	Negative charged surface: 205.306	Volume: 252.5
Hydrophobic surface: 364.358	Hydrophilic surface: 131.865

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.