MMsINC Database Search


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MMsINC code: MMs03378813

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1C2C1c1c(cc(c3c1ccc1c3cccc1)C)C(O)C2O

InChI:

InChI=1/C19H16O3/c1-9-8-13-15(18-19(22-18)17(21)16(13)20)12-7-6-10-4-2-3-5-11(10)14(9)12/h2-8,16-21H,1H3/t16-,17+,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.239 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.59692	SlogP: 3.34022	Reactive groups: 1

Topological Properties
Globularity: 0.0784278	Sterimol/B1: 2.30584	Sterimol/B2: 3.03141	Sterimol/B3: 4.39576
Sterimol/B4: 7.60642	Sterimol/L: 14.155

Surface and Volume Properties
Accessible surface: 488.324	Positive charged surface: 283.72	Negative charged surface: 187.069	Volume: 275.875
Hydrophobic surface: 383.282	Hydrophilic surface: 105.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.