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MMsINC code: MMs02158481

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

OC(=O)c1ccc(NCCCCCC)cc1

InChI:

InChI=1/C13H19NO2/c1-2-3-4-5-10-14-12-8-6-11(7-9-12)13(15)16/h6-9,14H,2-5,10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3062 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.22538	SlogP: 3.377	Reactive groups: 0

Topological Properties
Globularity: 0.0142617	Sterimol/B1: 2.3753	Sterimol/B2: 2.37681	Sterimol/B3: 3.46568
Sterimol/B4: 4.29192	Sterimol/L: 17.6531

Surface and Volume Properties
Accessible surface: 486.797	Positive charged surface: 337.234	Negative charged surface: 149.563	Volume: 234
Hydrophobic surface: 348.062	Hydrophilic surface: 138.735

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02158482
MAYBRIDGE-ZINC02145700