MMsINC Database Search


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MMsINC code: MMs03523377

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1C2C1c1c(c3c(c4c(cc3C)cccc4)cc1)C(O)C2O

InChI:

InChI=1/C19H16O3/c1-9-8-10-4-2-3-5-11(10)12-6-7-13-15(14(9)12)16(20)17(21)19-18(13)22-19/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)=126.391 kcal/mol

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

Topological Properties
Globularity: 0.0914197	Sterimol/B1: 2.42058	Sterimol/B2: 2.56728	Sterimol/B3: 4.56684
Sterimol/B4: 7.55121	Sterimol/L: 14.056

Surface and Volume Properties
Accessible surface: 478.53	Positive charged surface: 270.981	Negative charged surface: 190.791	Volume: 275.5
Hydrophobic surface: 386.46	Hydrophilic surface: 92.07

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.