MMsINC Database Search


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MMsINC code: MMs02462460

Type: Neutral
Formula: C₂₃H₁₈O₇

SMILES:

O(C)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(cc(cc2)C(=O)COCC)c1O

InChI:

InChI=1/C23H18O7/c1-3-30-10-15(24)11-7-8-12-14(9-11)22(27)18-19(20(12)25)23(28)17-13(21(18)26)5-4-6-16(17)29-2/h4-9,25,27H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.058 kcal/mol

Physical Properties
Molecular Weight: 406.39 g/mol	logS: -5.86412	SlogP: 3.2542	Reactive groups: 0

Topological Properties
Globularity: 0.00796401	Sterimol/B1: 2.60375	Sterimol/B2: 2.70306	Sterimol/B3: 4.51069
Sterimol/B4: 5.09061	Sterimol/L: 21.0662

Surface and Volume Properties
Accessible surface: 657.149	Positive charged surface: 434.833	Negative charged surface: 210.924	Volume: 363.25
Hydrophobic surface: 456.534	Hydrophilic surface: 200.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.