MMsINC Database Search


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MMsINC code: MMs02361716

Type: Neutral
Formula: C₁₀H₁₀ClNO₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3266 kcal/mol

Physical Properties
Molecular Weight: 243.646 g/mol	logS: -3.02396	SlogP: 2.65547	Reactive groups: 0

Topological Properties
Globularity: 0.0758175	Sterimol/B1: 2.60779	Sterimol/B2: 3.39887	Sterimol/B3: 3.57021
Sterimol/B4: 5.6626	Sterimol/L: 14.4187

Surface and Volume Properties
Accessible surface: 431.471	Positive charged surface: 189.879	Negative charged surface: 241.592	Volume: 203.25
Hydrophobic surface: 249.065	Hydrophilic surface: 182.406

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

MMs02361717
NCID-ZINC01749466