MMsINC Database Search


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MMsINC code: MMs03521924

Type: Neutral
Formula: C₁₆H₁₄O₇

SMILES:

O1c2c(C(=O)C(O)C1c1cc(O)c(O)cc1)c(O)c(C)c(O)c2

InChI:

InChI=1/C16H14O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)7-2-3-8(17)10(19)4-7/h2-5,15-20,22H,1H3/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3218 kcal/mol

Physical Properties
Molecular Weight: 318.281 g/mol	logS: -2.16704	SlogP: 1.59022	Reactive groups: 0

Topological Properties
Globularity: 0.0594793	Sterimol/B1: 3.4499	Sterimol/B2: 3.68018	Sterimol/B3: 4.2776
Sterimol/B4: 4.99296	Sterimol/L: 15.5891

Surface and Volume Properties
Accessible surface: 521.002	Positive charged surface: 334.052	Negative charged surface: 186.95	Volume: 271.125
Hydrophobic surface: 272.622	Hydrophilic surface: 248.38

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.