MMsINC Database Search


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MMsINC code: MMs02520084

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O1CC(Cc2cc(O)ccc2)C(O)(Cc2cc(OC)ccc2)C1=O

InChI:

InChI=1/C19H20O5/c1-23-17-7-3-5-14(10-17)11-19(22)15(12-24-18(19)21)8-13-4-2-6-16(20)9-13/h2-7,9-10,15,20,22H,8,11-12H2,1H3/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.677 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -3.36851	SlogP: 2.09004	Reactive groups: 0

Topological Properties
Globularity: 0.0452136	Sterimol/B1: 3.01925	Sterimol/B2: 3.03912	Sterimol/B3: 3.52295
Sterimol/B4: 5.26221	Sterimol/L: 17.6914

Surface and Volume Properties
Accessible surface: 564.175	Positive charged surface: 365.869	Negative charged surface: 198.306	Volume: 312.25
Hydrophobic surface: 435.937	Hydrophilic surface: 128.238

Pharmacophoric Properties
Hydrogen bond donors: 2	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.