MMsINC Database Search


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MMsINC code: MMs00769011

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OC1CCCCC1=O)c2C

InChI:

InChI=1/C19H20O4/c1-11-16(22-17-8-3-2-7-15(17)20)10-9-13-12-5-4-6-14(12)19(21)23-18(11)13/h9-10,17H,2-8H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.695 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -4.7098	SlogP: 3.74202	Reactive groups: 0

Topological Properties
Globularity: 0.0440459	Sterimol/B1: 1.99337	Sterimol/B2: 3.5355	Sterimol/B3: 3.5601
Sterimol/B4: 7.08844	Sterimol/L: 15.869

Surface and Volume Properties
Accessible surface: 545.981	Positive charged surface: 370.664	Negative charged surface: 175.317	Volume: 299
Hydrophobic surface: 461.1	Hydrophilic surface: 84.881

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.