MMsINC Database Search


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MMsINC code: MMs00665490

Type: Neutral
Formula: C₂₀H₁₈O₇

SMILES:

O1c2c(ccc(OCC(OC)=O)c2)C(=O)C(Oc2ccccc2OC)=C1C

InChI:

InChI=1/C20H18O7/c1-12-20(27-16-7-5-4-6-15(16)23-2)19(22)14-9-8-13(10-17(14)26-12)25-11-18(21)24-3/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.955 kcal/mol

Physical Properties
Molecular Weight: 370.357 g/mol	logS: -5.11562	SlogP: 3.1326	Reactive groups: 1

Topological Properties
Globularity: 0.0500675	Sterimol/B1: 2.46329	Sterimol/B2: 4.05169	Sterimol/B3: 4.38695
Sterimol/B4: 6.33232	Sterimol/L: 20.6842

Surface and Volume Properties
Accessible surface: 639.363	Positive charged surface: 421.944	Negative charged surface: 217.42	Volume: 335.5
Hydrophobic surface: 542.943	Hydrophilic surface: 96.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.