MMsINC Database Search


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MMsINC code: MMs02391440

Type: Neutral
Formula: C₂₀H₁₈O₇

SMILES:

O1c2c(cc3OCOc3c2)C(C2C1(OC)COC2=O)c1ccccc1OC

InChI:

InChI=1/C20H18O7/c1-22-13-6-4-3-5-11(13)17-12-7-15-16(26-10-25-15)8-14(12)27-20(23-2)9-24-19(21)18(17)20/h3-8,17-18H,9-10H2,1-2H3/t17-,18+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.276 kcal/mol

Physical Properties
Molecular Weight: 370.357 g/mol	logS: -3.77916	SlogP: 2.4639	Reactive groups: 0

Topological Properties
Globularity: 0.326988	Sterimol/B1: 2.78826	Sterimol/B2: 3.39002	Sterimol/B3: 5.7561
Sterimol/B4: 7.23518	Sterimol/L: 13.1808

Surface and Volume Properties
Accessible surface: 509.237	Positive charged surface: 360.839	Negative charged surface: 148.398	Volume: 319.5
Hydrophobic surface: 397.763	Hydrophilic surface: 111.474

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.