MMsINC Database Search


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MMsINC code: MMs02252556

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(CC)c1ccccc1C(=O)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8053 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.56302	SlogP: 2.2235	Reactive groups: 0

Topological Properties
Globularity: 0.0584725	Sterimol/B1: 1.969	Sterimol/B2: 3.14718	Sterimol/B3: 3.45245
Sterimol/B4: 8.39827	Sterimol/L: 12.7143

Surface and Volume Properties
Accessible surface: 455.465	Positive charged surface: 309.13	Negative charged surface: 146.335	Volume: 217.75
Hydrophobic surface: 360.782	Hydrophilic surface: 94.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.