MMsINC Database Search


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

MMsINC code: MMs01072527

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)N1CCCC1

InChI:

InChI=1/C13H15NO3/c1-10(15)17-12-6-4-11(5-7-12)13(16)14-8-2-3-9-14/h4-7H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4464 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.33092	SlogP: 1.8479	Reactive groups: 0

Topological Properties
Globularity: 0.040392	Sterimol/B1: 3.1045	Sterimol/B2: 3.20264	Sterimol/B3: 3.38385
Sterimol/B4: 5.05293	Sterimol/L: 15.2158

Surface and Volume Properties
Accessible surface: 464.756	Positive charged surface: 303.193	Negative charged surface: 161.563	Volume: 226.625
Hydrophobic surface: 382.914	Hydrophilic surface: 81.842

Pharmacophoric Properties
Hydrogen bond donors: 0	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.