MMsINC Database Search


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MMsINC code: MMs02459634

Type: Neutral
Formula: C₂₁H₁₈O₈

SMILES:

O(C)C1Cc2c(cc3c(C(=O)c4c(cc(OC)cc4O)C3=O)c2O)C(=O)C1(O)C

InChI:

InChI=1/C21H18O8/c1-21(27)14(29-3)7-9-10(20(21)26)6-12-16(18(9)24)19(25)15-11(17(12)23)4-8(28-2)5-13(15)22/h4-6,14,22,24,27H,7H2,1-3H3/t14-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.221 kcal/mol

Physical Properties
Molecular Weight: 398.367 g/mol	logS: -3.96757	SlogP: 1.38657	Reactive groups: 0

Topological Properties
Globularity: 0.0317954	Sterimol/B1: 2.8419	Sterimol/B2: 3.25866	Sterimol/B3: 3.82979
Sterimol/B4: 6.26108	Sterimol/L: 18.4525

Surface and Volume Properties
Accessible surface: 605.118	Positive charged surface: 418.119	Negative charged surface: 186.999	Volume: 344
Hydrophobic surface: 369.757	Hydrophilic surface: 235.361

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	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.