MMsINC Database Search


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MMsINC code: MMs00445646

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C)c1ccccc1C(=O)N1CCCC1CO

InChI:

InChI=1/C13H17NO3/c1-17-12-7-3-2-6-11(12)13(16)14-8-4-5-10(14)9-15/h2-3,6-7,10,15H,4-5,8-9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7187 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -1.82524	SlogP: 1.2921	Reactive groups: 0

Topological Properties
Globularity: 0.149462	Sterimol/B1: 2.54343	Sterimol/B2: 3.51799	Sterimol/B3: 4.7656
Sterimol/B4: 6.93852	Sterimol/L: 11.7116

Surface and Volume Properties
Accessible surface: 452.075	Positive charged surface: 349.058	Negative charged surface: 103.017	Volume: 232.625
Hydrophobic surface: 384.61	Hydrophilic surface: 67.465

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.