MMsINC Database Search


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MMsINC code: MMs03523375

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

OC1C(O)C(O)c2c(c3c(c4c(cc3C)cccc4)cc2)C1O

InChI:

InChI=1/C19H18O4/c1-9-8-10-4-2-3-5-11(10)12-6-7-13-15(14(9)12)17(21)19(23)18(22)16(13)20/h2-8,16-23H,1H3/t16-,17-,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.83 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.90036	SlogP: 2.29462	Reactive groups: 0

Topological Properties
Globularity: 0.0720137	Sterimol/B1: 2.09507	Sterimol/B2: 2.15314	Sterimol/B3: 4.7866
Sterimol/B4: 7.48317	Sterimol/L: 14.8947

Surface and Volume Properties
Accessible surface: 496.684	Positive charged surface: 289.755	Negative charged surface: 188.83	Volume: 289.75
Hydrophobic surface: 346.512	Hydrophilic surface: 150.172

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.