MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00718114

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O(C(=O)c1ccc(NC=O)cc1)CCC

InChI:

InChI=1/C11H13NO3/c1-2-7-15-11(14)9-3-5-10(6-4-9)12-8-13/h3-6,8H,2,7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8516 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.39396	SlogP: 1.8217	Reactive groups: 0

Topological Properties
Globularity: 0.016394	Sterimol/B1: 2.5016	Sterimol/B2: 2.6787	Sterimol/B3: 3.67745
Sterimol/B4: 4.1082	Sterimol/L: 15.8025

Surface and Volume Properties
Accessible surface: 434.433	Positive charged surface: 295.42	Negative charged surface: 139.013	Volume: 203.375
Hydrophobic surface: 292.973	Hydrophilic surface: 141.46

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.