MMsINC Database Search


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

CHEMBLOCK-ZINC04581223

MMsINC code: MMs00559595

Type: Ionized
Formula: C₁₈H₁₇N₂O₇-

SMILES:

O(C)c1cc(ccc1OC)C(=O)NC(CC(=O)[O-])c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H18N2O7/c1-26-15-7-6-12(9-16(15)27-2)18(23)19-14(10-17(21)22)11-4-3-5-13(8-11)20(24)25/h3-9,14H,10H2,1-2H3,(H,19,23)(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1499 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.341 g/mol	logS: -4.32811	SlogP: 1.3186	Reactive groups: 0

Topological Properties
Globularity: 0.113602	Sterimol/B1: 3.69613	Sterimol/B2: 5.14871	Sterimol/B3: 5.16556
Sterimol/B4: 6.64735	Sterimol/L: 16.7288

Surface and Volume Properties
Accessible surface: 616.751	Positive charged surface: 363.976	Negative charged surface: 252.775	Volume: 330.375
Hydrophobic surface: 413.148	Hydrophilic surface: 203.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs00559594
CHEMBLOCK-ZINC04581223