MMsINC Database Search


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MMsINC code: MMs01429798

Type: Neutral
Formula: C₁₄H₁₂O₇

SMILES:

o1c(ccc1COC(=O)c1ccc(O)cc1O)C(OC)=O

InChI:

InChI=1/C14H12O7/c1-19-14(18)12-5-3-9(21-12)7-20-13(17)10-4-2-8(15)6-11(10)16/h2-6,15-16H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2673 kcal/mol

Physical Properties
Molecular Weight: 292.243 g/mol	logS: -3.09683	SlogP: 2.1008	Reactive groups: 0

Topological Properties
Globularity: 0.0653582	Sterimol/B1: 2.44966	Sterimol/B2: 2.48216	Sterimol/B3: 5.02868
Sterimol/B4: 6.19771	Sterimol/L: 16.3754

Surface and Volume Properties
Accessible surface: 539.443	Positive charged surface: 340.769	Negative charged surface: 198.673	Volume: 254.125
Hydrophobic surface: 346.611	Hydrophilic surface: 192.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.