MMsINC Database Search


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MMsINC code: MMs03464274

Type: Neutral
Formula: C₁₉H₂₂O₆

SMILES:

O1c2c(c3OC(=O)C=Cc3cc2)C(O)C(OC2OCCCC2)C1(C)C

InChI:

InChI=1/C19H22O6/c1-19(2)18(24-14-5-3-4-10-22-14)16(21)15-12(25-19)8-6-11-7-9-13(20)23-17(11)15/h6-9,14,16,18,21H,3-5,10H2,1-2H3/t14-,16+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6082 kcal/mol

Physical Properties
Molecular Weight: 346.379 g/mol	logS: -4.31582	SlogP: 2.8305	Reactive groups: 0

Topological Properties
Globularity: 0.156148	Sterimol/B1: 2.62407	Sterimol/B2: 2.77352	Sterimol/B3: 5.23738
Sterimol/B4: 8.1988	Sterimol/L: 14.4956

Surface and Volume Properties
Accessible surface: 569.355	Positive charged surface: 390.697	Negative charged surface: 178.658	Volume: 319.125
Hydrophobic surface: 445.604	Hydrophilic surface: 123.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.