MMsINC Database Search


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MMsINC code: MMs01876502

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1CCCOc2c1cc(cc2)\C=C\C(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C19H18O5/c1-22-14-5-6-15(17(21)12-14)16(20)7-3-13-4-8-18-19(11-13)24-10-2-9-23-18/h3-8,11-12,21H,2,9-10H2,1H3/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.405 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -4.10331	SlogP: 3.4582	Reactive groups: 1

Topological Properties
Globularity: 0.0126241	Sterimol/B1: 1.969	Sterimol/B2: 2.64683	Sterimol/B3: 2.90151
Sterimol/B4: 7.16704	Sterimol/L: 18.6109

Surface and Volume Properties
Accessible surface: 584.343	Positive charged surface: 389.816	Negative charged surface: 194.526	Volume: 307.125
Hydrophobic surface: 478.834	Hydrophilic surface: 105.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.