MMsINC Database Search


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MMsINC code: MMs00323179

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

OC(=O)C(N1CCCCC1C)c1ccccc1

InChI:

InChI=1/C14H19NO2/c1-11-7-5-6-10-15(11)13(14(16)17)12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H,16,17)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1066 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.33353	SlogP: 2.7822	Reactive groups: 0

Topological Properties
Globularity: 0.24326	Sterimol/B1: 2.11855	Sterimol/B2: 3.008	Sterimol/B3: 5.3435
Sterimol/B4: 6.70978	Sterimol/L: 12.1881

Surface and Volume Properties
Accessible surface: 444.141	Positive charged surface: 292.765	Negative charged surface: 151.376	Volume: 235.5
Hydrophobic surface: 354.458	Hydrophilic surface: 89.683

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.