MMsINC Database Search


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

MMsINC code: MMs01365377

Type: Neutral
Formula: C₁₈H₁₇NO₈

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)c2cc(OC)cc(OC)c2)COC1

InChI:

InChI=1/C18H17NO8/c1-23-15-5-11(6-16(7-15)24-2)18(20)26-9-13-4-14(19(21)22)3-12-8-25-10-27-17(12)13/h3-7H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6224 kcal/mol

Physical Properties
Molecular Weight: 375.333 g/mol	logS: -4.44642	SlogP: 3.3683	Reactive groups: 0

Topological Properties
Globularity: 0.00879117	Sterimol/B1: 2.47861	Sterimol/B2: 2.74646	Sterimol/B3: 3.20984
Sterimol/B4: 7.70405	Sterimol/L: 17.5972

Surface and Volume Properties
Accessible surface: 611.938	Positive charged surface: 399.497	Negative charged surface: 212.441	Volume: 323
Hydrophobic surface: 416.604	Hydrophilic surface: 195.334

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.