MMsINC Database Search


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

MMsINC code: MMs01629968

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)C2CCC2)cc1)CC

InChI:

InChI=1/C14H17NO3/c1-2-18-14(17)11-6-8-12(9-7-11)15-13(16)10-4-3-5-10/h6-10H,2-5H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1347 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -3.11999	SlogP: 2.6019	Reactive groups: 0

Topological Properties
Globularity: 0.036176	Sterimol/B1: 2.74874	Sterimol/B2: 3.08527	Sterimol/B3: 3.52055
Sterimol/B4: 4.96319	Sterimol/L: 17.0157

Surface and Volume Properties
Accessible surface: 503.098	Positive charged surface: 210.482	Negative charged surface: 125.358	Volume: 244.25
Hydrophobic surface: 408.423	Hydrophilic surface: 94.675

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.