MMsINC Database Search


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

MMsINC code: MMs00627940

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)C1CCCC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0876 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -3.308	SlogP: 2.6019	Reactive groups: 0

Topological Properties
Globularity: 0.0498374	Sterimol/B1: 1.969	Sterimol/B2: 3.18604	Sterimol/B3: 3.38498
Sterimol/B4: 8.96837	Sterimol/L: 12.9643

Surface and Volume Properties
Accessible surface: 480.741	Positive charged surface: 350.544	Negative charged surface: 130.197	Volume: 242.25
Hydrophobic surface: 428.854	Hydrophilic surface: 51.887

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.