MMsINC Database Search


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

MMsINC code: MMs00278891

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O(CCCC)c1ccc(cc1)C1CC(=O)NC1=O

InChI:

InChI=1/C14H17NO3/c1-2-3-8-18-11-6-4-10(5-7-11)12-9-13(16)15-14(12)17/h4-7,12H,2-3,8-9H2,1H3,(H,15,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6962 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.97969	SlogP: 1.9956	Reactive groups: 0

Topological Properties
Globularity: 0.0449146	Sterimol/B1: 3.2212	Sterimol/B2: 3.62968	Sterimol/B3: 4.18317
Sterimol/B4: 5.16707	Sterimol/L: 15.6404

Surface and Volume Properties
Accessible surface: 495.893	Positive charged surface: 315.435	Negative charged surface: 180.458	Volume: 243
Hydrophobic surface: 339.939	Hydrophilic surface: 155.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.