MMsINC Database Search


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MMsINC code: MMs02189140

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O1C2C(c3c1cc(OC)cc3)COc1cc(O)ccc12

InChI:

InChI=1/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0657 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.14924	SlogP: 3.106	Reactive groups: 0

Topological Properties
Globularity: 0.0226989	Sterimol/B1: 2.6323	Sterimol/B2: 3.30668	Sterimol/B3: 3.62902
Sterimol/B4: 4.8238	Sterimol/L: 16.5632

Surface and Volume Properties
Accessible surface: 483.245	Positive charged surface: 328.888	Negative charged surface: 154.357	Volume: 249.875
Hydrophobic surface: 400.368	Hydrophilic surface: 82.877

Pharmacophoric Properties
Hydrogen bond donors: 1	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.