MMsINC Database Search


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

MMsINC code: MMs00845955

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)CC(CC(O)=O)C(=O)Nc1ccccc1

InChI:

InChI=1/C18H19NO4/c1-23-16-9-7-13(8-10-16)11-14(12-17(20)21)18(22)19-15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,19,22)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1424 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.10096	SlogP: 2.96727	Reactive groups: 0

Topological Properties
Globularity: 0.0527801	Sterimol/B1: 2.6736	Sterimol/B2: 2.82041	Sterimol/B3: 3.99262
Sterimol/B4: 6.44053	Sterimol/L: 18.4349

Surface and Volume Properties
Accessible surface: 559.484	Positive charged surface: 353.837	Negative charged surface: 205.647	Volume: 302.75
Hydrophobic surface: 447.585	Hydrophilic surface: 111.899

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

MMs00845956
CHEMDIV-ZINC00248020