MMsINC Database Search


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MMsINC code: MMs02208614

Type: Neutral
Formula: C₁₂H₂₅NO₂

SMILES:

O(C(=O)C(N)CC(C)C)CCCCCC

InChI:

InChI=1/C12H25NO2/c1-4-5-6-7-8-15-12(14)11(13)9-10(2)3/h10-11H,4-9,13H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0076 kcal/mol

Physical Properties
Molecular Weight: 215.337 g/mol	logS: -3.32413	SlogP: 2.4833	Reactive groups: 0

Topological Properties
Globularity: 0.0464689	Sterimol/B1: 2.76385	Sterimol/B2: 3.37129	Sterimol/B3: 3.6332
Sterimol/B4: 5.21695	Sterimol/L: 17.1352

Surface and Volume Properties
Accessible surface: 526.655	Positive charged surface: 404.769	Negative charged surface: 121.886	Volume: 244.625
Hydrophobic surface: 376.589	Hydrophilic surface: 150.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.