MMsINC Database Search


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

MMsINC code: MMs00060554

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O1CCCC1C(CC(=O)NCc1ccccc1)C(O)=O

InChI:

InChI=1/C15H19NO4/c17-14(16-10-11-5-2-1-3-6-11)9-12(15(18)19)13-7-4-8-20-13/h1-3,5-6,12-13H,4,7-10H2,(H,16,17)(H,18,19)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0028 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -1.86027	SlogP: 1.8391	Reactive groups: 0

Topological Properties
Globularity: 0.0710338	Sterimol/B1: 3.04463	Sterimol/B2: 3.37623	Sterimol/B3: 4.12964
Sterimol/B4: 5.01395	Sterimol/L: 16.8036

Surface and Volume Properties
Accessible surface: 528.366	Positive charged surface: 358.754	Negative charged surface: 169.612	Volume: 267.875
Hydrophobic surface: 414.718	Hydrophilic surface: 113.648

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00060555
ASINEX-ZINC00031892