MMsINC Database Search


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

MMsINC code: MMs01632435

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CC(=O)NCc1ccc(OC)cc1)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C18H19NO4/c1-13(20)15-4-3-5-17(10-15)23-12-18(21)19-11-14-6-8-16(22-2)9-7-14/h3-10H,11-12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2932 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.73838	SlogP: 2.8594	Reactive groups: 0

Topological Properties
Globularity: 0.0273494	Sterimol/B1: 3.31535	Sterimol/B2: 4.17131	Sterimol/B3: 4.27047
Sterimol/B4: 4.3164	Sterimol/L: 21.1453

Surface and Volume Properties
Accessible surface: 605.378	Positive charged surface: 385.705	Negative charged surface: 219.673	Volume: 304.75
Hydrophobic surface: 491.565	Hydrophilic surface: 113.813

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.