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MMsINC code: MMs02361294

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C)c1cc2c(C3=CC(=O)CCC3CC2C(O)=O)cc1

InChI:

InChI=1/C16H16O4/c1-20-11-4-5-12-13-7-10(17)3-2-9(13)6-15(16(18)19)14(12)8-11/h4-5,7-9,15H,2-3,6H2,1H3,(H,18,19)/t9-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3031 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -2.81408	SlogP: 2.6296	Reactive groups: 1

Topological Properties
Globularity: 0.0455994	Sterimol/B1: 3.00626	Sterimol/B2: 3.25171	Sterimol/B3: 3.85702
Sterimol/B4: 7.22409	Sterimol/L: 14.1671

Surface and Volume Properties
Accessible surface: 478.237	Positive charged surface: 310.235	Negative charged surface: 168.002	Volume: 251.375
Hydrophobic surface: 337.38	Hydrophilic surface: 140.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02361295
NCID-ZINC01747912