MMsINC Database Search


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MMsINC code: MMs02826988

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(Cc1ccccc1NC(OCC)=O)CCC

InChI:

InChI=1/C13H19NO3/c1-3-9-16-10-11-7-5-6-8-12(11)14-13(15)17-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0913 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.63618	SlogP: 3.448	Reactive groups: 0

Topological Properties
Globularity: 0.0248752	Sterimol/B1: 2.77319	Sterimol/B2: 2.79575	Sterimol/B3: 2.80145
Sterimol/B4: 8.17641	Sterimol/L: 16.1587

Surface and Volume Properties
Accessible surface: 512.13	Positive charged surface: 363.022	Negative charged surface: 149.108	Volume: 245.25
Hydrophobic surface: 410.42	Hydrophilic surface: 101.71

Pharmacophoric Properties
Hydrogen bond donors: 1	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.