MMsINC Database Search


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MMsINC code: MMs00004740

Type: Ionized
Formula: C₁₁H₁₀NO₆-

SMILES:

O(C)c1cc(\C=C\C(=O)[O-])c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C11H11NO6/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2/h3-6H,1-2H3,(H,13,14)/p-1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2378 kcal/mol

Physical Properties
Molecular Weight: 252.202 g/mol	logS: -3.01154	SlogP: 0.3751	Reactive groups: 0

Topological Properties
Globularity: 0.0505864	Sterimol/B1: 2.35847	Sterimol/B2: 2.82002	Sterimol/B3: 3.05163
Sterimol/B4: 8.70239	Sterimol/L: 13.9003

Surface and Volume Properties
Accessible surface: 462.966	Positive charged surface: 260.393	Negative charged surface: 202.573	Volume: 216.625
Hydrophobic surface: 258.785	Hydrophilic surface: 204.181

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00004739
ACROSORGANICS-ZINC00153558