MMsINC Database Search


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MMsINC code: MMs00584608

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O1C=C(Oc2ccccc2)C(=O)c2c1cc(OCC(OCC)=O)cc2

InChI:

InChI=1/C19H16O6/c1-2-22-18(20)12-23-14-8-9-15-16(10-14)24-11-17(19(15)21)25-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7229 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -5.08629	SlogP: 3.124	Reactive groups: 1

Topological Properties
Globularity: 0.0226995	Sterimol/B1: 3.53266	Sterimol/B2: 3.62143	Sterimol/B3: 3.62774
Sterimol/B4: 4.81778	Sterimol/L: 21.2853

Surface and Volume Properties
Accessible surface: 604.271	Positive charged surface: 357.142	Negative charged surface: 247.129	Volume: 310.375
Hydrophobic surface: 487.746	Hydrophilic surface: 116.525

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.