MMsINC Database Search


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

MMsINC code: MMs00695952

Type: Neutral
Formula: C₁₈H₂₅NO₄

SMILES:

O(C(=O)c1ccc(NC(OCCCC)=O)cc1)C1CCCCC1

InChI:

InChI=1/C18H25NO4/c1-2-3-13-22-18(21)19-15-11-9-14(10-12-15)17(20)23-16-7-5-4-6-8-16/h9-12,16H,2-8,13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6707 kcal/mol

Physical Properties
Molecular Weight: 319.401 g/mol	logS: -4.56086	SlogP: 4.5247	Reactive groups: 0

Topological Properties
Globularity: 0.0192293	Sterimol/B1: 3.076	Sterimol/B2: 3.07938	Sterimol/B3: 3.34942
Sterimol/B4: 6.10849	Sterimol/L: 21.6094

Surface and Volume Properties
Accessible surface: 635.898	Positive charged surface: 456.046	Negative charged surface: 179.852	Volume: 322.75
Hydrophobic surface: 521.435	Hydrophilic surface: 114.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.