MMsINC Database Search


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MMsINC code: MMs02361717

Type: Ionized
Formula: C₁₀H₉ClNO₄-

SMILES:

Clc1cc([N+](=O)[O-])ccc1CCCC(=O)[O-]

InChI:

InChI=1/C10H10ClNO4/c11-9-6-8(12(15)16)5-4-7(9)2-1-3-10(13)14/h4-6H,1-3H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4689 kcal/mol

Physical Properties
Molecular Weight: 242.638 g/mol	logS: -3.28441	SlogP: 1.32077	Reactive groups: 0

Topological Properties
Globularity: 0.0717735	Sterimol/B1: 2.45358	Sterimol/B2: 3.04509	Sterimol/B3: 3.99982
Sterimol/B4: 6.05595	Sterimol/L: 14.4298

Surface and Volume Properties
Accessible surface: 427.871	Positive charged surface: 165.612	Negative charged surface: 262.259	Volume: 202.875
Hydrophobic surface: 246.933	Hydrophilic surface: 180.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02361716
NCID-ZINC01749466