MMsINC Database Search


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MMsINC code: MMs03039492

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)C(N)c1ccc(cc1C)C)CC

InChI:

InChI=1/C12H17NO2/c1-4-15-12(14)11(13)10-6-5-8(2)7-9(10)3/h5-7,11H,4,13H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4314 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.73302	SlogP: 1.96184	Reactive groups: 0

Topological Properties
Globularity: 0.158199	Sterimol/B1: 2.2529	Sterimol/B2: 2.80734	Sterimol/B3: 4.88168
Sterimol/B4: 6.66152	Sterimol/L: 12.8411

Surface and Volume Properties
Accessible surface: 441.335	Positive charged surface: 290.29	Negative charged surface: 151.045	Volume: 215.5
Hydrophobic surface: 339.496	Hydrophilic surface: 101.839

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.