MMsINC Database Search


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MMsINC code: MMs02450839

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1c2c(cc3OCOc3c2)C(C(C)C1O)c1ccccc1O

InChI:

InChI=1/C17H16O5/c1-9-16(10-4-2-3-5-12(10)18)11-6-14-15(21-8-20-14)7-13(11)22-17(9)19/h2-7,9,16-19H,8H2,1H3/t9-,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3265 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -2.93647	SlogP: 2.5997	Reactive groups: 0

Topological Properties
Globularity: 0.226931	Sterimol/B1: 2.14596	Sterimol/B2: 3.87181	Sterimol/B3: 5.80392
Sterimol/B4: 6.48921	Sterimol/L: 12.2537

Surface and Volume Properties
Accessible surface: 493.071	Positive charged surface: 323.87	Negative charged surface: 169.202	Volume: 269.5
Hydrophobic surface: 322.213	Hydrophilic surface: 170.858

Pharmacophoric Properties
Hydrogen bond donors: 2	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.