MMsINC Database Search


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MMsINC code: MMs01412367

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O(CC(OCC(=O)NC1CCCC1)=O)c1ccccc1

InChI:

InChI=1/C15H19NO4/c17-14(16-12-6-4-5-7-12)10-20-15(18)11-19-13-8-2-1-3-9-13/h1-3,8-9,12H,4-7,10-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8942 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.97192	SlogP: 1.6674	Reactive groups: 1

Topological Properties
Globularity: 0.0198637	Sterimol/B1: 3.22845	Sterimol/B2: 3.33212	Sterimol/B3: 3.40845
Sterimol/B4: 4.40224	Sterimol/L: 19.4197

Surface and Volume Properties
Accessible surface: 565.067	Positive charged surface: 373.586	Negative charged surface: 191.481	Volume: 270.875
Hydrophobic surface: 465.745	Hydrophilic surface: 99.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.