MMsINC Database Search


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MMsINC code: MMs00596421

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O1c2c(cccc2)C(O)=C(C(=O)C2CCCCC2)C1=O

InChI:

InChI=1/C16H16O4/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)20-16(13)19/h4-5,8-10,18H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0921 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -4.64054	SlogP: 3.0241	Reactive groups: 1

Topological Properties
Globularity: 0.0583339	Sterimol/B1: 3.14509	Sterimol/B2: 3.69233	Sterimol/B3: 3.97752
Sterimol/B4: 4.44493	Sterimol/L: 14.9622

Surface and Volume Properties
Accessible surface: 474.582	Positive charged surface: 305.039	Negative charged surface: 169.543	Volume: 252.875
Hydrophobic surface: 376.267	Hydrophilic surface: 98.315

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.