MMsINC Database Search


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MMsINC code: MMs00722341

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OCCCCC(=O)NCc1ccccc1

InChI:

InChI=1/C12H17NO2/c14-9-5-4-8-12(15)13-10-11-6-2-1-3-7-11/h1-3,6-7,14H,4-5,8-10H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4734 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.61393	SlogP: 1.7318	Reactive groups: 0

Topological Properties
Globularity: 0.0512288	Sterimol/B1: 2.097	Sterimol/B2: 3.61736	Sterimol/B3: 3.61995
Sterimol/B4: 4.35681	Sterimol/L: 16.7603

Surface and Volume Properties
Accessible surface: 474.025	Positive charged surface: 329.503	Negative charged surface: 144.521	Volume: 220.5
Hydrophobic surface: 367.775	Hydrophilic surface: 106.25

Pharmacophoric Properties
Hydrogen bond donors: 2	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.