MMsINC Database Search


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MMsINC code: MMs03040625

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

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

InChI:

InChI=1/C12H17NO2/c1-8(2)10-5-3-9(4-6-10)7-11(13)12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6882 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.61147	SlogP: 1.76437	Reactive groups: 0

Topological Properties
Globularity: 0.0842846	Sterimol/B1: 2.199	Sterimol/B2: 3.68991	Sterimol/B3: 3.79093
Sterimol/B4: 4.725	Sterimol/L: 14.119

Surface and Volume Properties
Accessible surface: 439.416	Positive charged surface: 279.902	Negative charged surface: 159.514	Volume: 216.5
Hydrophobic surface: 258.906	Hydrophilic surface: 180.51

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.