MMsINC Database Search


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MMsINC code: MMs02850656

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(CCCc1ccccc1)C(=O)NCCC

InChI:

InChI=1/C13H19NO2/c1-2-10-14-13(15)16-11-6-9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.50742 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.40005	SlogP: 2.75537	Reactive groups: 0

Topological Properties
Globularity: 0.0438344	Sterimol/B1: 2.79885	Sterimol/B2: 3.68045	Sterimol/B3: 3.68832
Sterimol/B4: 3.74482	Sterimol/L: 18.0283

Surface and Volume Properties
Accessible surface: 499.09	Positive charged surface: 346.712	Negative charged surface: 152.378	Volume: 237.5
Hydrophobic surface: 411.382	Hydrophilic surface: 87.708

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

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.