MMsINC Database Search


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

MMsINC code: MMs01518224

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(CCC)c1ccc(cc1OC)C(OCC(=O)NCCc1ccccc1)=O

InChI:

InChI=1/C21H25NO5/c1-3-13-26-18-10-9-17(14-19(18)25-2)21(24)27-15-20(23)22-12-11-16-7-5-4-6-8-16/h4-10,14H,3,11-13,15H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4406 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.39829	SlogP: 2.99967	Reactive groups: 0

Topological Properties
Globularity: 0.0186567	Sterimol/B1: 1.969	Sterimol/B2: 3.61695	Sterimol/B3: 3.62071
Sterimol/B4: 9.54924	Sterimol/L: 21.8133

Surface and Volume Properties
Accessible surface: 719.942	Positive charged surface: 497.696	Negative charged surface: 222.246	Volume: 367.625
Hydrophobic surface: 592.444	Hydrophilic surface: 127.498

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.