MMsINC Database Search


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MMsINC code: MMs02189503

Type: Neutral
Formula: C₂₀H₂₀O₇

SMILES:

O1c2c(C(=O)C(C1(O)C(OCC)=O)c1ccccc1)c(OC)cc(OC)c2

InChI:

InChI=1/C20H20O7/c1-4-26-19(22)20(23)17(12-8-6-5-7-9-12)18(21)16-14(25-3)10-13(24-2)11-15(16)27-20/h5-11,17,23H,4H2,1-3H3/t17-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.399 kcal/mol

Physical Properties
Molecular Weight: 372.373 g/mol	logS: -4.2825	SlogP: 2.3144	Reactive groups: 0

Topological Properties
Globularity: 0.155054	Sterimol/B1: 3.11889	Sterimol/B2: 4.20912	Sterimol/B3: 4.70273
Sterimol/B4: 7.24337	Sterimol/L: 16.4494

Surface and Volume Properties
Accessible surface: 610.327	Positive charged surface: 418.377	Negative charged surface: 191.95	Volume: 337.375
Hydrophobic surface: 474.186	Hydrophilic surface: 136.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.