MMsINC Database Search


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MMsINC code: MMs02264002

Type: Neutral
Formula: C₂₁H₁₈O₈

SMILES:

O1CC=2Oc3c(cc4OCOc4c3)C(C=2C1=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H18O8/c1-23-15-4-10(5-16(24-2)20(15)25-3)18-11-6-13-14(28-9-27-13)7-12(11)29-17-8-26-21(22)19(17)18/h4-7,18H,8-9H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.289 kcal/mol

Physical Properties
Molecular Weight: 398.367 g/mol	logS: -4.82601	SlogP: 2.7763	Reactive groups: 0

Topological Properties
Globularity: 0.396337	Sterimol/B1: 1.969	Sterimol/B2: 5.15374	Sterimol/B3: 7.26729
Sterimol/B4: 8.78771	Sterimol/L: 13.4988

Surface and Volume Properties
Accessible surface: 615.284	Positive charged surface: 471.839	Negative charged surface: 143.445	Volume: 346.875
Hydrophobic surface: 459.525	Hydrophilic surface: 155.759

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.