MMsINC Database Search


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MMsINC code: MMs02327015

Type: Ionized
Formula: C₁₀H₇NO₆-2

SMILES:

O=C([O-])C(Cc1cc([N+](=O)[O-])ccc1)C(=O)[O-]

InChI:

InChI=1/C10H9NO6/c12-9(13)8(10(14)15)5-6-2-1-3-7(4-6)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9353 kcal/mol

Physical Properties
Molecular Weight: 237.167 g/mol	logS: -2.4792	SlogP: -1.74673	Reactive groups: 0

Topological Properties
Globularity: 0.10393	Sterimol/B1: 2.53839	Sterimol/B2: 2.90754	Sterimol/B3: 4.18864
Sterimol/B4: 6.34278	Sterimol/L: 12.5596

Surface and Volume Properties
Accessible surface: 404.255	Positive charged surface: 136.576	Negative charged surface: 267.679	Volume: 191.625
Hydrophobic surface: 167.675	Hydrophilic surface: 236.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02327014
NCID-ZINC01696239