MMsINC Database Search


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MMsINC code: MMs00356093

Type: Neutral
Formula: C₁₉H₁₄O₆

SMILES:

O=C1c2c(ccc(c2)C(OC(=O)C)OC(=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H14O6/c1-10(20)24-19(25-11(2)21)12-7-8-15-16(9-12)18(23)14-6-4-3-5-13(14)17(15)22/h3-9,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7532 kcal/mol

Physical Properties
Molecular Weight: 338.315 g/mol	logS: -4.57035	SlogP: 2.6823	Reactive groups: 0

Topological Properties
Globularity: 0.0693472	Sterimol/B1: 2.80807	Sterimol/B2: 3.20413	Sterimol/B3: 4.12816
Sterimol/B4: 6.66425	Sterimol/L: 16.9191

Surface and Volume Properties
Accessible surface: 567.216	Positive charged surface: 310.013	Negative charged surface: 257.203	Volume: 303.5
Hydrophobic surface: 434.248	Hydrophilic surface: 132.968

Pharmacophoric Properties
Hydrogen bond donors: 0	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.