MMsINC Database Search


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MMsINC code: MMs00854121

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1c2c(ccc(O)c2)C(=O)C(Oc2ccccc2OCC)=C1C

InChI:

InChI=1/C18H16O5/c1-3-21-14-6-4-5-7-15(14)23-18-11(2)22-16-10-12(19)8-9-13(16)17(18)20/h4-10,19H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5355 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.62233	SlogP: 3.6765	Reactive groups: 1

Topological Properties
Globularity: 0.122169	Sterimol/B1: 2.08853	Sterimol/B2: 3.65814	Sterimol/B3: 5.60678
Sterimol/B4: 7.47632	Sterimol/L: 16.6964

Surface and Volume Properties
Accessible surface: 559.391	Positive charged surface: 337.636	Negative charged surface: 221.755	Volume: 291.125
Hydrophobic surface: 445.688	Hydrophilic surface: 113.703

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

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.