MMsINC Database Search


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MMsINC code: MMs02508968

Type: Neutral
Formula: C₁₆H₁₆O₆

SMILES:

O(C)c1cc(O)c2c(c1)C(=O)C1=C(C(O)CC(O)(C1)C)C2=O

InChI:

InChI=1/C16H16O6/c1-16(21)5-9-13(11(18)6-16)15(20)12-8(14(9)19)3-7(22-2)4-10(12)17/h3-4,11,17-18,21H,5-6H2,1-2H3/t11-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.258 kcal/mol

Physical Properties
Molecular Weight: 304.298 g/mol	logS: -2.51163	SlogP: 0.9821	Reactive groups: 1

Topological Properties
Globularity: 0.0346037	Sterimol/B1: 2.86394	Sterimol/B2: 3.13195	Sterimol/B3: 3.56999
Sterimol/B4: 5.95018	Sterimol/L: 15.778

Surface and Volume Properties
Accessible surface: 496.594	Positive charged surface: 348.104	Negative charged surface: 148.49	Volume: 268.75
Hydrophobic surface: 288.313	Hydrophilic surface: 208.281

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.