MMsINC Database Search


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MMsINC code: MMs02366520

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)CCCCC(N)c1ccccc1

InChI:

InChI=1/C12H17NO2/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,13H2,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4125 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.53287	SlogP: 2.4269	Reactive groups: 0

Topological Properties
Globularity: 0.0854901	Sterimol/B1: 2.93692	Sterimol/B2: 2.94842	Sterimol/B3: 4.00005
Sterimol/B4: 4.76202	Sterimol/L: 15.5414

Surface and Volume Properties
Accessible surface: 458.348	Positive charged surface: 299.325	Negative charged surface: 159.023	Volume: 214.875
Hydrophobic surface: 310.675	Hydrophilic surface: 147.673

Pharmacophoric Properties
Hydrogen bond donors: 3	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.