MMsINC Database Search


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MMsINC code: MMs02676983

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(CNC(=O)C(C)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2269 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.73937	SlogP: 1.5877	Reactive groups: 0

Topological Properties
Globularity: 0.0748397	Sterimol/B1: 2.37488	Sterimol/B2: 2.63551	Sterimol/B3: 4.17666
Sterimol/B4: 4.44012	Sterimol/L: 14.7726

Surface and Volume Properties
Accessible surface: 453.366	Positive charged surface: 283.208	Negative charged surface: 170.158	Volume: 217
Hydrophobic surface: 338.217	Hydrophilic surface: 115.149

Pharmacophoric Properties
Hydrogen bond donors: 2	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.