MMsINC Database Search


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MMsINC code: MMs02863765

Type: Neutral
Formula: C₁₂H₂₃NO₂

SMILES:

OC(=O)C(N)CCCCC1CCCCC1

InChI:

InChI=1/C12H23NO2/c13-11(12(14)15)9-5-4-8-10-6-2-1-3-7-10/h10-11H,1-9,13H2,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4868 kcal/mol

Physical Properties
Molecular Weight: 213.321 g/mol	logS: -3.82644	SlogP: 2.539	Reactive groups: 0

Topological Properties
Globularity: 0.0707419	Sterimol/B1: 3.22635	Sterimol/B2: 3.36139	Sterimol/B3: 3.7461
Sterimol/B4: 4.2546	Sterimol/L: 15

Surface and Volume Properties
Accessible surface: 470.128	Positive charged surface: 365.338	Negative charged surface: 104.79	Volume: 232.125
Hydrophobic surface: 325.697	Hydrophilic surface: 144.431

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.