MMsINC Database Search


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

MMsINC code: MMs01372669

Type: Neutral
Formula: C₂₀H₁₈N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)c2c3c([nH]c2C)cccc3)=O)c([N+](=O)[O-])cc1O
C

InChI:

InChI=1/C20H18N2O7/c1-11-19(12-6-4-5-7-14(12)21-11)16(23)10-29-20(24)13-8-17(27-2)18(28-3)9-15(13)22(25)26/h4-9,21H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.586 kcal/mol

Physical Properties
Molecular Weight: 398.371 g/mol	logS: -5.36014	SlogP: 3.44142	Reactive groups: 0

Topological Properties
Globularity: 0.0460793	Sterimol/B1: 2.57444	Sterimol/B2: 3.07343	Sterimol/B3: 4.21346
Sterimol/B4: 8.20784	Sterimol/L: 19.0146

Surface and Volume Properties
Accessible surface: 662.966	Positive charged surface: 396.92	Negative charged surface: 262.046	Volume: 351.375
Hydrophobic surface: 490.36	Hydrophilic surface: 172.606

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.