MMsINC Database Search


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MMsINC code: MMs00623654

Type: Neutral
Formula: C₁₄H₁₀O₄

SMILES:

o1cccc1\C=C\C(Oc1ccccc1C=O)=O

InChI:

InChI=1/C14H10O4/c15-10-11-4-1-2-6-13(11)18-14(16)8-7-12-5-3-9-17-12/h1-10H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0851 kcal/mol

Physical Properties
Molecular Weight: 242.23 g/mol	logS: -3.76244	SlogP: 2.7109	Reactive groups: 1

Topological Properties
Globularity: 0.0508504	Sterimol/B1: 3.31816	Sterimol/B2: 3.6672	Sterimol/B3: 3.69041
Sterimol/B4: 5.21667	Sterimol/L: 15.8446

Surface and Volume Properties
Accessible surface: 464.668	Positive charged surface: 229.271	Negative charged surface: 235.397	Volume: 226
Hydrophobic surface: 366.935	Hydrophilic surface: 97.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.