MMsINC Database Search


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MMsINC code: MMs02499379

Type: Neutral
Formula: C₁₅H₁₆O₇

SMILES:

O1C(C(C(OC)=O)C(C(OC)=O)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C15H16O7/c1-19-9-6-4-8(5-7-9)12-10(13(16)20-2)11(14(17)21-3)15(18)22-12/h4-7,10-12H,1-3H3/t10-,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1433 kcal/mol

Physical Properties
Molecular Weight: 308.286 g/mol	logS: -2.29513	SlogP: 0.967	Reactive groups: 0

Topological Properties
Globularity: 0.107328	Sterimol/B1: 2.55351	Sterimol/B2: 2.62369	Sterimol/B3: 4.87705
Sterimol/B4: 6.26677	Sterimol/L: 16.7631

Surface and Volume Properties
Accessible surface: 521.513	Positive charged surface: 380.398	Negative charged surface: 141.116	Volume: 271.625
Hydrophobic surface: 392.126	Hydrophilic surface: 129.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.