MMsINC Database Search


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MMsINC code: MMs03523188

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O(C)c1c2c(cc(C)c1O)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C16H12O4/c1-8-7-11-12(16(20-2)13(8)17)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1645 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -3.7339	SlogP: 2.48462	Reactive groups: 0

Topological Properties
Globularity: 0.0251656	Sterimol/B1: 2.30907	Sterimol/B2: 2.49729	Sterimol/B3: 2.89795
Sterimol/B4: 7.70777	Sterimol/L: 13.191

Surface and Volume Properties
Accessible surface: 458.145	Positive charged surface: 282.219	Negative charged surface: 175.927	Volume: 246.875
Hydrophobic surface: 355.949	Hydrophilic surface: 102.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.