MMsINC Database Search


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MMsINC code: MMs02350429

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)C(NCc1ccccc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2776 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.16542	SlogP: 2.2959	Reactive groups: 0

Topological Properties
Globularity: 0.0754551	Sterimol/B1: 2.51845	Sterimol/B2: 2.56582	Sterimol/B3: 3.8582
Sterimol/B4: 7.42929	Sterimol/L: 13.1519

Surface and Volume Properties
Accessible surface: 449.795	Positive charged surface: 287.111	Negative charged surface: 162.685	Volume: 217.875
Hydrophobic surface: 329.69	Hydrophilic surface: 120.105

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.