MMsINC Database Search


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

MMsINC code: MMs03121074

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(C(=O)Nc1ccc(cc1)C(O)=O)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H19NO4/c1-15(21(24)23-19-11-7-18(8-12-19)22(25)26)27-20-13-9-17(10-14-20)16-5-3-2-4-6-16/h2-15H,1H3,(H,23,24)(H,25,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.831 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -6.15468	SlogP: 4.4578	Reactive groups: 0

Topological Properties
Globularity: 0.0225419	Sterimol/B1: 2.31081	Sterimol/B2: 2.43932	Sterimol/B3: 4.69343
Sterimol/B4: 5.57617	Sterimol/L: 21.9263

Surface and Volume Properties
Accessible surface: 638.283	Positive charged surface: 334.437	Negative charged surface: 291.233	Volume: 346.75
Hydrophobic surface: 478.399	Hydrophilic surface: 159.884

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

MMs03121075
PUBCHEM-ZINC04426250