MMsINC Database Search


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MMsINC code: MMs02627267

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)NC(CC)C

InChI:

InChI=1/C12H17NO2/c1-4-9(2)13-12(14)10-5-7-11(15-3)8-6-10/h5-9H,4H2,1-3H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3655 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.43758	SlogP: 2.2235	Reactive groups: 0

Topological Properties
Globularity: 0.0790149	Sterimol/B1: 2.33979	Sterimol/B2: 2.43975	Sterimol/B3: 4.92672
Sterimol/B4: 5.91376	Sterimol/L: 14.1296

Surface and Volume Properties
Accessible surface: 451.486	Positive charged surface: 311.532	Negative charged surface: 139.955	Volume: 217.5
Hydrophobic surface: 368.481	Hydrophilic surface: 83.005

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.