MMsINC Database Search


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

MMsINC code: MMs02213820

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

OC(=O)c1ccccc1NC(=O)C1CCCCC1

InChI:

InChI=1/C14H17NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h4-5,8-10H,1-3,6-7H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7958 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -3.41089	SlogP: 2.9036	Reactive groups: 0

Topological Properties
Globularity: 0.040195	Sterimol/B1: 2.78135	Sterimol/B2: 3.32741	Sterimol/B3: 3.51376
Sterimol/B4: 6.28455	Sterimol/L: 14.0487

Surface and Volume Properties
Accessible surface: 461.119	Positive charged surface: 314.714	Negative charged surface: 146.405	Volume: 240.25
Hydrophobic surface: 353.486	Hydrophilic surface: 107.633

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02213821
NCID-ZINC00240954