MMsINC Database Search


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MMsINC code: MMs00583643

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O(C(C(=O)NC1CCCC1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4845 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.89096	SlogP: 2.5127	Reactive groups: 0

Topological Properties
Globularity: 0.0703721	Sterimol/B1: 2.2574	Sterimol/B2: 3.1223	Sterimol/B3: 4.66801
Sterimol/B4: 5.41559	Sterimol/L: 15.5076

Surface and Volume Properties
Accessible surface: 479.884	Positive charged surface: 314.624	Negative charged surface: 165.26	Volume: 244.375
Hydrophobic surface: 417.976	Hydrophilic surface: 61.908

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.