MMsINC Database Search


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MMsINC code: MMs01737093

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

Oc1cc(O)ccc1C(=O)Cc1ccc(O)cc1

InChI:

InChI=1/C14H12O4/c15-10-3-1-9(2-4-10)7-13(17)12-6-5-11(16)8-14(12)18/h1-6,8,15-16,18H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0606 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -2.43331	SlogP: 2.22877	Reactive groups: 0

Topological Properties
Globularity: 0.0680484	Sterimol/B1: 2.52289	Sterimol/B2: 3.22594	Sterimol/B3: 4.78932
Sterimol/B4: 4.79974	Sterimol/L: 15.5593

Surface and Volume Properties
Accessible surface: 462.346	Positive charged surface: 279.223	Negative charged surface: 183.123	Volume: 227
Hydrophobic surface: 294.237	Hydrophilic surface: 168.109

Pharmacophoric Properties
Hydrogen bond donors: 3	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.