MMsINC Database Search


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

MMsINC code: MMs00483100

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(Cc1ccccc1)C(=O)NC(CCc1ccccc1)C(O)=O

InChI:

InChI=1/C18H19NO4/c20-17(21)16(12-11-14-7-3-1-4-8-14)19-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2908 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.63481	SlogP: 3.26517	Reactive groups: 0

Topological Properties
Globularity: 0.0560451	Sterimol/B1: 2.52512	Sterimol/B2: 2.99337	Sterimol/B3: 3.81402
Sterimol/B4: 8.46207	Sterimol/L: 17.3671

Surface and Volume Properties
Accessible surface: 603.202	Positive charged surface: 344.774	Negative charged surface: 258.429	Volume: 305.875
Hydrophobic surface: 461.865	Hydrophilic surface: 141.337

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00483101
BACHEM-ZINC02391140