MMsINC Database Search


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MMsINC code: MMs03051341

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

O(CC)c1cc(C)c(cc1)C(N)C

InChI:

InChI=1/C11H17NO/c1-4-13-10-5-6-11(9(3)12)8(2)7-10/h5-7,9H,4,12H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.029 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -2.22852	SlogP: 2.50892	Reactive groups: 0

Topological Properties
Globularity: 0.0661074	Sterimol/B1: 3.0866	Sterimol/B2: 3.267	Sterimol/B3: 3.89262
Sterimol/B4: 4.56109	Sterimol/L: 13.162

Surface and Volume Properties
Accessible surface: 412.007	Positive charged surface: 283.067	Negative charged surface: 128.94	Volume: 197.5
Hydrophobic surface: 308.738	Hydrophilic surface: 103.269

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

MMs03051342
PUBCHEM-ZINC03705568