MMsINC Database Search


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

MMsINC code: MMs01484163

Type: Neutral
Formula: C₂₀H₂₁NO₇

SMILES:

O(C)c1cc(C(OCC(=O)c2cc(C)c(cc2C)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C20H21NO7/c1-11-6-13(3)14(7-12(11)2)17(22)10-28-20(23)15-8-18(26-4)19(27-5)9-16(15)21(24)25/h6-9H,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.926 kcal/mol

Physical Properties
Molecular Weight: 387.388 g/mol	logS: -6.17861	SlogP: 3.57696	Reactive groups: 0

Topological Properties
Globularity: 0.0407401	Sterimol/B1: 3.85717	Sterimol/B2: 3.94894	Sterimol/B3: 5.41508
Sterimol/B4: 5.62492	Sterimol/L: 19.6571

Surface and Volume Properties
Accessible surface: 656.26	Positive charged surface: 417.56	Negative charged surface: 238.7	Volume: 354.75
Hydrophobic surface: 516.992	Hydrophilic surface: 139.268

Pharmacophoric Properties
Hydrogen bond donors: 0	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.