MMsINC Database Search


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MMsINC code: MMs00549670

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1CCOc2c1cc(cc2)\C=C\C(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H18O5/c1-21-16-8-5-14(12-18(16)22-2)15(20)6-3-13-4-7-17-19(11-13)24-10-9-23-17/h3-8,11-12H,9-10H2,1-2H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.089 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -4.31387	SlogP: 3.3711	Reactive groups: 1

Topological Properties
Globularity: 0.00750711	Sterimol/B1: 1.969	Sterimol/B2: 2.87981	Sterimol/B3: 2.96715
Sterimol/B4: 7.57453	Sterimol/L: 18.0962

Surface and Volume Properties
Accessible surface: 597.738	Positive charged surface: 420.844	Negative charged surface: 176.894	Volume: 311.75
Hydrophobic surface: 524.754	Hydrophilic surface: 72.984

Pharmacophoric Properties
Hydrogen bond donors: 0	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.