MMsINC Database Search


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MMsINC code: MMs02350271

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(CCC(=O)NCc1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1983 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.88278	SlogP: 1.9958	Reactive groups: 0

Topological Properties
Globularity: 0.0526467	Sterimol/B1: 2.11845	Sterimol/B2: 3.61619	Sterimol/B3: 3.63757
Sterimol/B4: 4.57593	Sterimol/L: 16.9046

Surface and Volume Properties
Accessible surface: 474.868	Positive charged surface: 334.933	Negative charged surface: 139.935	Volume: 223.25
Hydrophobic surface: 394.197	Hydrophilic surface: 80.671

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.