MMsINC Database Search


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

MMsINC code: MMs01399446

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1c2c(C=C(C(OCC(=O)c3cc(n(CCC)c3C)C)=O)C1=O)cccc2

InChI:

InChI=1/C21H21NO5/c1-4-9-22-13(2)10-16(14(22)3)18(23)12-26-20(24)17-11-15-7-5-6-8-19(15)27-21(17)25/h5-8,10-11H,4,9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5229 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.781	SlogP: 3.50984	Reactive groups: 0

Topological Properties
Globularity: 0.0128305	Sterimol/B1: 2.47594	Sterimol/B2: 3.08488	Sterimol/B3: 3.43931
Sterimol/B4: 6.04513	Sterimol/L: 21.1645

Surface and Volume Properties
Accessible surface: 647.566	Positive charged surface: 386.784	Negative charged surface: 260.782	Volume: 351.5
Hydrophobic surface: 495.678	Hydrophilic surface: 151.888

Pharmacophoric Properties
Hydrogen bond donors: 0	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.