MMsINC Database Search


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MMsINC code: MMs02282607

Type: Neutral
Formula: C₂₀H₁₆O₇

SMILES:

O1CC=2Oc3c(cc4OCOc4c3)C(C=2C1=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H16O7/c1-22-12-4-3-10(5-14(12)23-2)18-11-6-15-16(26-9-25-15)7-13(11)27-17-8-24-20(21)19(17)18/h3-7,18H,8-9H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7994 kcal/mol

Physical Properties
Molecular Weight: 368.341 g/mol	logS: -4.77563	SlogP: 2.7677	Reactive groups: 0

Topological Properties
Globularity: 0.323822	Sterimol/B1: 1.969	Sterimol/B2: 4.27461	Sterimol/B3: 7.57561
Sterimol/B4: 7.65	Sterimol/L: 13.3214

Surface and Volume Properties
Accessible surface: 579.43	Positive charged surface: 418.402	Negative charged surface: 161.029	Volume: 322.125
Hydrophobic surface: 427.817	Hydrophilic surface: 151.613

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.