MMsINC Database Search


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MMsINC code: MMs03274815

Type: Neutral
Formula: C₁₁H₁₉NO

SMILES:

O=CNC1CC2CCC1(C)C2(C)C

InChI:

InChI=1/C11H19NO/c1-10(2)8-4-5-11(10,3)9(6-8)12-7-13/h7-9H,4-6H2,1-3H3,(H,12,13)/t8-,9+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6447 kcal/mol

Physical Properties
Molecular Weight: 181.279 g/mol	logS: -2.46247	SlogP: 1.9472	Reactive groups: 0

Topological Properties
Globularity: 0.475783	Sterimol/B1: 3.11189	Sterimol/B2: 3.68224	Sterimol/B3: 4.57986
Sterimol/B4: 4.67584	Sterimol/L: 10.608

Surface and Volume Properties
Accessible surface: 364.602	Positive charged surface: 263.968	Negative charged surface: 100.634	Volume: 197.5
Hydrophobic surface: 251.325	Hydrophilic surface: 113.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.