MMsINC Database Search


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MMsINC code: MMs00854124

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1C=C(Oc2ccccc2OCC)C(=O)c2c1cc(O)cc2

InChI:

InChI=1/C17H14O5/c1-2-20-13-5-3-4-6-14(13)22-16-10-21-15-9-11(18)7-8-12(15)17(16)19/h3-10,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.638 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.31617	SlogP: 3.2864	Reactive groups: 1

Topological Properties
Globularity: 0.0693123	Sterimol/B1: 2.05188	Sterimol/B2: 3.76933	Sterimol/B3: 4.10242
Sterimol/B4: 7.46671	Sterimol/L: 16.7347

Surface and Volume Properties
Accessible surface: 537.961	Positive charged surface: 314.494	Negative charged surface: 223.468	Volume: 273.25
Hydrophobic surface: 424.289	Hydrophilic surface: 113.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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.