MMsINC Database Search


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MMsINC code: MMs03219226

Type: Neutral
Formula: C₁₄H₁₂O₇

SMILES:

o1c2c(ccc(OC(=O)C)c2OC(=O)C)c(OC(=O)C)c1

InChI:

InChI=1/C14H12O7/c1-7(15)19-11-5-4-10-12(20-8(2)16)6-18-13(10)14(11)21-9(3)17/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.662 kcal/mol

Physical Properties
Molecular Weight: 292.243 g/mol	logS: -3.89077	SlogP: 2.2087	Reactive groups: 0

Topological Properties
Globularity: 0.0372262	Sterimol/B1: 2.53929	Sterimol/B2: 2.93468	Sterimol/B3: 3.80628
Sterimol/B4: 7.64868	Sterimol/L: 15.2357

Surface and Volume Properties
Accessible surface: 520.724	Positive charged surface: 280.662	Negative charged surface: 234.052	Volume: 251.375
Hydrophobic surface: 400.718	Hydrophilic surface: 120.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.