MMsINC Database Search


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MMsINC code: MMs02448506

Type: Neutral
Formula: C₂₀H₁₆O₆

SMILES:

O(C(=O)C)C1C2C(CC=C1)C(=O)c1c(C2=O)c(O)c2c(cccc2)c1O

InChI:

InChI=1/C20H16O6/c1-9(21)26-13-8-4-7-12-14(13)20(25)16-15(19(12)24)17(22)10-5-2-3-6-11(10)18(16)23/h2-6,8,12-14,22-23H,7H2,1H3/t12-,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3165 kcal/mol

Physical Properties
Molecular Weight: 352.342 g/mol	logS: -3.76259	SlogP: 2.754	Reactive groups: 0

Topological Properties
Globularity: 0.0594572	Sterimol/B1: 2.24276	Sterimol/B2: 2.37986	Sterimol/B3: 4.66957
Sterimol/B4: 7.87337	Sterimol/L: 14.7962

Surface and Volume Properties
Accessible surface: 548.116	Positive charged surface: 329.603	Negative charged surface: 207.699	Volume: 311.375
Hydrophobic surface: 376.791	Hydrophilic surface: 171.325

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.