MMsINC Database Search


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

MMsINC code: MMs03027885

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(=O)c1ccc(Nc2ccccc2C(O)=O)cc1)CCCC

InChI:

InChI=1/C18H19NO4/c1-2-3-12-23-18(22)13-8-10-14(11-9-13)19-16-7-5-4-6-15(16)17(20)21/h4-11,19H,2-3,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2496 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.40053	SlogP: 4.0853	Reactive groups: 0

Topological Properties
Globularity: 0.0753173	Sterimol/B1: 2.79245	Sterimol/B2: 4.12782	Sterimol/B3: 5.29331
Sterimol/B4: 7.12784	Sterimol/L: 17.1871

Surface and Volume Properties
Accessible surface: 594.64	Positive charged surface: 384.56	Negative charged surface: 210.08	Volume: 303.75
Hydrophobic surface: 437.762	Hydrophilic surface: 156.878

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

MMs03027886
PUBCHEM-ZINC03631868