MMsINC Database Search


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

MMsINC code: MMs01985554

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CCCC(=O)Nc1cc(ccc1)C(O)=O)c1ccccc1C

InChI:

InChI=1/C18H19NO4/c1-13-6-2-3-9-16(13)23-11-5-10-17(20)19-15-8-4-7-14(12-15)18(21)22/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0989 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.64525	SlogP: 3.49092	Reactive groups: 0

Topological Properties
Globularity: 0.0167717	Sterimol/B1: 2.43513	Sterimol/B2: 2.57365	Sterimol/B3: 3.49331
Sterimol/B4: 6.77282	Sterimol/L: 18.7192

Surface and Volume Properties
Accessible surface: 598.806	Positive charged surface: 373.264	Negative charged surface: 225.541	Volume: 303.5
Hydrophobic surface: 459.12	Hydrophilic surface: 139.686

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01985555
IFLAB-ZINC01772485