MMsINC Database Search


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

MMsINC code: MMs02570930

Type: Neutral
Formula: C₁₈H₂₅NO₄

SMILES:

O(CC(OCCC)=O)c1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C18H25NO4/c1-2-12-22-17(20)13-23-16-10-8-14(9-11-16)18(21)19-15-6-4-3-5-7-15/h8-11,15H,2-7,12-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1135 kcal/mol

Physical Properties
Molecular Weight: 319.401 g/mol	logS: -3.98968	SlogP: 3.0811	Reactive groups: 1

Topological Properties
Globularity: 0.0196179	Sterimol/B1: 2.80044	Sterimol/B2: 3.36332	Sterimol/B3: 3.54944
Sterimol/B4: 6.15306	Sterimol/L: 21.6207

Surface and Volume Properties
Accessible surface: 634.116	Positive charged surface: 443.806	Negative charged surface: 190.31	Volume: 322.75
Hydrophobic surface: 522.414	Hydrophilic surface: 111.702

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