MMsINC Database Search


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MMsINC code: MMs00025770

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O(Cc1ccccc1)C1CCCCC1N

InChI:

InChI=1/C13H19NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,14H2/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2674 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.14836	SlogP: 2.7395	Reactive groups: 0

Topological Properties
Globularity: 0.064853	Sterimol/B1: 2.54392	Sterimol/B2: 3.7811	Sterimol/B3: 3.96081
Sterimol/B4: 4.40244	Sterimol/L: 14.1439

Surface and Volume Properties
Accessible surface: 448.322	Positive charged surface: 312.471	Negative charged surface: 135.851	Volume: 224.125
Hydrophobic surface: 389.554	Hydrophilic surface: 58.768

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

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

MMs00025771
ALFAAESAR-ZINC05239780