MMsINC Database Search


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MMsINC code: MMs01242654

Type: Neutral
Formula: C₇H₅ClNO₃-

SMILES:

ClCc1cc([N+](=O)[O-])ccc1[O-]

InChI:

InChI=1/C7H6ClNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5749 kcal/mol

Physical Properties
Molecular Weight: 186.574 g/mol	logS: -2.81245	SlogP: 2.7438	Reactive groups: 1

Topological Properties
Globularity: 0.0414447	Sterimol/B1: 2.45114	Sterimol/B2: 3.39212	Sterimol/B3: 3.41199
Sterimol/B4: 5.29186	Sterimol/L: 10.2821

Surface and Volume Properties
Accessible surface: 337.174	Positive charged surface: 102.872	Negative charged surface: 234.302	Volume: 147.125
Hydrophobic surface: 147.45	Hydrophilic surface: 189.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	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

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Ions/Tautomers related molecules

MMs01242655
ENAMINE-ZINC01555595