MMsINC Database Search


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MMsINC code: MMs02385156

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1CC2C(Cc3c(cc(O)c(O)c3)C2c2cc(O)c(O)cc2)C1=O

InChI:

InChI=1/C18H16O6/c19-13-2-1-8(4-14(13)20)17-10-6-16(22)15(21)5-9(10)3-11-12(17)7-24-18(11)23/h1-2,4-6,11-12,17,19-22H,3,7H2/t11-,12+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.67 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -2.18826	SlogP: 1.98617	Reactive groups: 0

Topological Properties
Globularity: 0.266358	Sterimol/B1: 2.49861	Sterimol/B2: 4.12839	Sterimol/B3: 5.64829
Sterimol/B4: 6.37135	Sterimol/L: 13.0393

Surface and Volume Properties
Accessible surface: 516.607	Positive charged surface: 328.832	Negative charged surface: 187.775	Volume: 284.75
Hydrophobic surface: 252.806	Hydrophilic surface: 263.801

Pharmacophoric Properties
Hydrogen bond donors: 4	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.