MMsINC Database Search


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MMsINC code: MMs01755883

Type: Neutral
Formula: C₂₀H₁₈O₇

SMILES:

o1c(ccc1C(OCC)=O)C1=COc2c(cc(CC)c(OC(=O)C)c2)C1=O

InChI:

InChI=1/C20H18O7/c1-4-12-8-13-18(9-17(12)26-11(3)21)25-10-14(19(13)22)15-6-7-16(27-15)20(23)24-5-2/h6-10H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3107 kcal/mol

Physical Properties
Molecular Weight: 370.357 g/mol	logS: -5.90192	SlogP: 3.56017	Reactive groups: 1

Topological Properties
Globularity: 0.0657335	Sterimol/B1: 2.21342	Sterimol/B2: 3.59223	Sterimol/B3: 6.52468
Sterimol/B4: 6.55781	Sterimol/L: 18.423

Surface and Volume Properties
Accessible surface: 648.955	Positive charged surface: 386.427	Negative charged surface: 262.528	Volume: 339.875
Hydrophobic surface: 480.23	Hydrophilic surface: 168.725

Pharmacophoric Properties
Hydrogen bond donors: 0	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.