MMsINC Database Search


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MMsINC code: MMs02299151

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

OC1CCCCC1CC(=O)Nc1ccccc1

InChI:

InChI=1/C14H19NO2/c16-13-9-5-4-6-11(13)10-14(17)15-12-7-2-1-3-8-12/h1-3,7-8,11,13,16H,4-6,9-10H2,(H,15,17)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8295 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.61205	SlogP: 2.5663	Reactive groups: 0

Topological Properties
Globularity: 0.0756967	Sterimol/B1: 3.05779	Sterimol/B2: 3.20699	Sterimol/B3: 3.59823
Sterimol/B4: 4.6464	Sterimol/L: 14.5792

Surface and Volume Properties
Accessible surface: 468.652	Positive charged surface: 326.848	Negative charged surface: 141.804	Volume: 239.625
Hydrophobic surface: 393.142	Hydrophilic surface: 75.51

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