MMsINC Database Search


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MMsINC code: MMs01847717

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C(=O)C(=Cc1c2c(n(c1)C)cccc2)C(OCC)=O)CC

InChI:

InChI=1/C17H19NO4/c1-4-21-16(19)14(17(20)22-5-2)10-12-11-18(3)15-9-7-6-8-13(12)15/h6-11H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8756 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.52852	SlogP: 3.0471	Reactive groups: 0

Topological Properties
Globularity: 0.0667245	Sterimol/B1: 2.38878	Sterimol/B2: 2.50426	Sterimol/B3: 4.64549
Sterimol/B4: 7.47853	Sterimol/L: 16.0417

Surface and Volume Properties
Accessible surface: 565.975	Positive charged surface: 387.872	Negative charged surface: 173.128	Volume: 297.125
Hydrophobic surface: 461.593	Hydrophilic surface: 104.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.