MMsINC Database Search


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MMsINC code: MMs01550478

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1CCC(OC(=O)c2c3CCCCCc3nc3c2cccc3)C1=O

InChI:

InChI=1/C19H19NO4/c21-18-16(10-11-23-18)24-19(22)17-12-6-2-1-3-8-14(12)20-15-9-5-4-7-13(15)17/h4-5,7,9,16H,1-3,6,8,10-11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.049 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.71796	SlogP: 2.97594	Reactive groups: 0

Topological Properties
Globularity: 0.071463	Sterimol/B1: 3.01828	Sterimol/B2: 3.2926	Sterimol/B3: 3.59203
Sterimol/B4: 9.22007	Sterimol/L: 13.9883

Surface and Volume Properties
Accessible surface: 547.984	Positive charged surface: 344.052	Negative charged surface: 198.397	Volume: 305
Hydrophobic surface: 449.04	Hydrophilic surface: 98.944

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.