MMsINC Database Search


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MMsINC code: MMs02860395

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(C(=O)C(O)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H14O3/c1-15(17,12-8-4-2-5-9-12)14(16)18-13-10-6-3-7-11-13/h2-11,17H,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5468 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.62361	SlogP: 2.8112	Reactive groups: 0

Topological Properties
Globularity: 0.141383	Sterimol/B1: 2.00015	Sterimol/B2: 3.17164	Sterimol/B3: 4.76757
Sterimol/B4: 6.63653	Sterimol/L: 13.7286

Surface and Volume Properties
Accessible surface: 470.315	Positive charged surface: 253.957	Negative charged surface: 216.358	Volume: 238
Hydrophobic surface: 401.763	Hydrophilic surface: 68.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.