MMsINC Database Search


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MMsINC code: MMs02863588

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)c1cc(N)ccc1)C(CCC)C

InChI:

InChI=1/C12H17NO2/c1-3-5-9(2)15-12(14)10-6-4-7-11(13)8-10/h4,6-9H,3,5,13H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.416 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.8589	SlogP: 2.6142	Reactive groups: 0

Topological Properties
Globularity: 0.0945325	Sterimol/B1: 2.30018	Sterimol/B2: 2.66907	Sterimol/B3: 4.10856
Sterimol/B4: 6.4008	Sterimol/L: 14.0008

Surface and Volume Properties
Accessible surface: 459.265	Positive charged surface: 306.84	Negative charged surface: 152.425	Volume: 218.5
Hydrophobic surface: 326.404	Hydrophilic surface: 132.861

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