MMsINC Database Search


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MMsINC code: MMs00714293

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(CCCNC(=O)c1ccccc1)CC

InChI:

InChI=1/C12H17NO2/c1-2-15-10-6-9-13-12(14)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4742 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.20263	SlogP: 1.843	Reactive groups: 0

Topological Properties
Globularity: 0.0136468	Sterimol/B1: 2.37561	Sterimol/B2: 2.37607	Sterimol/B3: 3.29205
Sterimol/B4: 4.9278	Sterimol/L: 17.0081

Surface and Volume Properties
Accessible surface: 476.181	Positive charged surface: 327.761	Negative charged surface: 148.42	Volume: 221.5
Hydrophobic surface: 403.137	Hydrophilic surface: 73.044

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.