MMsINC Database Search


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MMsINC code: MMs03680159

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)C(N)Cc1ccc(cc1)C)CC

InChI:

InChI=1/C12H17NO2/c1-3-15-12(14)11(13)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8,13H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0921 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.32057	SlogP: 1.42789	Reactive groups: 0

Topological Properties
Globularity: 0.0422562	Sterimol/B1: 2.53328	Sterimol/B2: 3.05112	Sterimol/B3: 3.08349
Sterimol/B4: 5.42699	Sterimol/L: 15.2222

Surface and Volume Properties
Accessible surface: 466.058	Positive charged surface: 314.056	Negative charged surface: 152.002	Volume: 219.5
Hydrophobic surface: 362.388	Hydrophilic surface: 103.67

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.