MMsINC Database Search


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MMsINC code: MMs00484818

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(Cc1ccccc1)C(=O)C(N)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6095 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.50217	SlogP: 2.1236	Reactive groups: 0

Topological Properties
Globularity: 0.0761272	Sterimol/B1: 2.27387	Sterimol/B2: 3.26069	Sterimol/B3: 3.50931
Sterimol/B4: 6.25456	Sterimol/L: 14.0328

Surface and Volume Properties
Accessible surface: 468.457	Positive charged surface: 311.438	Negative charged surface: 157.019	Volume: 217.125
Hydrophobic surface: 356.211	Hydrophilic surface: 112.246

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.