MMsINC Database Search


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MMsINC code: MMs02279923

Type: Neutral
Formula: C₂₃H₂₀O₈

SMILES:

O(C(=O)C)c1cc(cc2c1cc1c(cccc1OC(=O)C)c2OC(=O)C)COC(=O)C

InChI:

InChI=1/C23H20O8/c1-12(24)28-11-16-8-20-19(22(9-16)30-14(3)26)10-18-17(23(20)31-15(4)27)6-5-7-21(18)29-13(2)25/h5-10H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.922 kcal/mol

Physical Properties
Molecular Weight: 424.405 g/mol	logS: -6.59029	SlogP: 4.0984	Reactive groups: 0

Topological Properties
Globularity: 0.119399	Sterimol/B1: 2.12452	Sterimol/B2: 5.15371	Sterimol/B3: 6.39191
Sterimol/B4: 8.48282	Sterimol/L: 16.8221

Surface and Volume Properties
Accessible surface: 695.064	Positive charged surface: 379.111	Negative charged surface: 299.028	Volume: 384.125
Hydrophobic surface: 537.173	Hydrophilic surface: 157.891

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.