MMsINC Database Search


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

MMsINC code: MMs01482503

Type: Neutral
Formula: C₂₁H₁₃NO₆

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C21H13NO6/c23-19-11-15(12-27-21(24)14-5-3-6-16(10-14)22(25)26)20-17-7-2-1-4-13(17)8-9-18(20)28-19/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.994 kcal/mol

Physical Properties
Molecular Weight: 375.336 g/mol	logS: -7.62477	SlogP: 3.9074	Reactive groups: 0

Topological Properties
Globularity: 0.015131	Sterimol/B1: 2.4347	Sterimol/B2: 2.73996	Sterimol/B3: 2.87774
Sterimol/B4: 9.03421	Sterimol/L: 17.6831

Surface and Volume Properties
Accessible surface: 589.448	Positive charged surface: 252.445	Negative charged surface: 327.363	Volume: 325.5
Hydrophobic surface: 402.658	Hydrophilic surface: 186.79

Pharmacophoric Properties
Hydrogen bond donors: 0	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.