MMsINC Database Search


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MMsINC code: MMs00074396

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1C=C(Oc2cc(cc(c2)C)C)C(=O)c2c1cc(O)cc2

InChI:

InChI=1/C17H14O4/c1-10-5-11(2)7-13(6-10)21-16-9-20-15-8-12(18)3-4-14(15)17(16)19/h3-9,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3444 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.88642	SlogP: 3.50454	Reactive groups: 1

Topological Properties
Globularity: 0.0979064	Sterimol/B1: 2.24722	Sterimol/B2: 3.49246	Sterimol/B3: 5.0943
Sterimol/B4: 7.23542	Sterimol/L: 14.7051

Surface and Volume Properties
Accessible surface: 517.685	Positive charged surface: 297.293	Negative charged surface: 220.392	Volume: 264.375
Hydrophobic surface: 423.762	Hydrophilic surface: 93.923

Pharmacophoric Properties
Hydrogen bond donors: 1	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.