MMsINC Database Search


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MMsINC code: MMs00018722

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O(C)c1ccc(cc1)C(N)C1CC1

InChI:

InChI=1/C11H15NO/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8,11H,2-3,12H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.031 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.72889	SlogP: 2.2005	Reactive groups: 0

Topological Properties
Globularity: 0.0866041	Sterimol/B1: 2.5238	Sterimol/B2: 2.85987	Sterimol/B3: 3.93838
Sterimol/B4: 4.86823	Sterimol/L: 13.0179

Surface and Volume Properties
Accessible surface: 401.462	Positive charged surface: 274.723	Negative charged surface: 126.739	Volume: 193.75
Hydrophobic surface: 311.698	Hydrophilic surface: 89.764

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.