MMsINC Database Search


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MMsINC code: MMs03539414

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

Oc1ccc(cc1)C(O)C(O)c1ccc(O)cc1

InChI:

InChI=1/C14H14O4/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13-18H/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2166 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -1.99736	SlogP: 2.0558	Reactive groups: 0

Topological Properties
Globularity: 0.0361951	Sterimol/B1: 2.42273	Sterimol/B2: 2.75197	Sterimol/B3: 3.6814
Sterimol/B4: 4.81609	Sterimol/L: 15.4714

Surface and Volume Properties
Accessible surface: 454.71	Positive charged surface: 258.364	Negative charged surface: 196.346	Volume: 232.5
Hydrophobic surface: 287.56	Hydrophilic surface: 167.15

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.