MMsINC Database Search


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MMsINC code: MMs00527350

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O(C(=O)C(O)c1ccccc1)CC(=O)N1CCCCC1

InChI:

InChI=1/C15H19NO4/c17-13(16-9-5-2-6-10-16)11-20-15(19)14(18)12-7-3-1-4-8-12/h1,3-4,7-8,14,18H,2,5-6,9-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6867 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.3848	SlogP: 1.3712	Reactive groups: 0

Topological Properties
Globularity: 0.0670387	Sterimol/B1: 2.78111	Sterimol/B2: 2.88141	Sterimol/B3: 4.60985
Sterimol/B4: 6.10764	Sterimol/L: 15.1304

Surface and Volume Properties
Accessible surface: 529.27	Positive charged surface: 348.191	Negative charged surface: 181.079	Volume: 268.75
Hydrophobic surface: 421.265	Hydrophilic surface: 108.005

Pharmacophoric Properties
Hydrogen bond donors: 1	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.