MMsINC Database Search


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MMsINC code: MMs00585392

Type: Neutral
Formula: C₂₁H₁₄O₅

SMILES:

O1c2cc(OC(=O)COc3ccccc3)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C21H14O5/c22-20(13-24-14-6-2-1-3-7-14)25-15-10-11-17-16-8-4-5-9-18(16)21(23)26-19(17)12-15/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.284 kcal/mol

Physical Properties
Molecular Weight: 346.338 g/mol	logS: -6.88244	SlogP: 3.8706	Reactive groups: 0

Topological Properties
Globularity: 0.0379905	Sterimol/B1: 3.55116	Sterimol/B2: 3.68131	Sterimol/B3: 3.93723
Sterimol/B4: 4.79231	Sterimol/L: 20.3876

Surface and Volume Properties
Accessible surface: 594.219	Positive charged surface: 306.066	Negative charged surface: 278.559	Volume: 318.125
Hydrophobic surface: 490.066	Hydrophilic surface: 104.153

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.