MMsINC Database Search


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MMsINC code: MMs00551622

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C(=O)CCCCC(=O)c1cc(ccc1N)C)C

InChI:

InChI=1/C14H19NO3/c1-10-7-8-12(15)11(9-10)13(16)5-3-4-6-14(17)18-2/h7-9H,3-6,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.419 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.46014	SlogP: 2.49332	Reactive groups: 1

Topological Properties
Globularity: 0.0145435	Sterimol/B1: 1.97746	Sterimol/B2: 2.45609	Sterimol/B3: 2.5085
Sterimol/B4: 7.55074	Sterimol/L: 17.366

Surface and Volume Properties
Accessible surface: 512.577	Positive charged surface: 373.161	Negative charged surface: 139.416	Volume: 252
Hydrophobic surface: 397.153	Hydrophilic surface: 115.424

Pharmacophoric Properties
Hydrogen bond donors: 1	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.