MMsINC Database Search


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MMsINC code: MMs02886597

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(Cc1ccccc1)C(=O)NCCCCCO

InChI:

InChI=1/C13H19NO3/c15-10-6-2-5-9-14-13(16)17-11-12-7-3-1-4-8-12/h1,3-4,7-8,15H,2,5-6,9-11H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.50849 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.0106	SlogP: 2.3418	Reactive groups: 0

Topological Properties
Globularity: 0.0400153	Sterimol/B1: 2.097	Sterimol/B2: 3.617	Sterimol/B3: 3.62113
Sterimol/B4: 4.94032	Sterimol/L: 18.9213

Surface and Volume Properties
Accessible surface: 528.527	Positive charged surface: 371.96	Negative charged surface: 156.567	Volume: 245.375
Hydrophobic surface: 402.822	Hydrophilic surface: 125.705

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