MMsINC Database Search


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MMsINC code: MMs02175597

Type: Neutral
Formula: C₇H₈ClNO

SMILES:

Clc1cc([n+]([O-])c(c1)C)C

InChI:

InChI=1/C7H8ClNO/c1-5-3-7(8)4-6(2)9(5)10/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0925 kcal/mol

Physical Properties
Molecular Weight: 157.6 g/mol	logS: -1.8211	SlogP: 1.59024	Reactive groups: 0

Topological Properties
Globularity: 0.0434936	Sterimol/B1: 2.51223	Sterimol/B2: 2.51306	Sterimol/B3: 3.08657
Sterimol/B4: 6.65358	Sterimol/L: 9.39711

Surface and Volume Properties
Accessible surface: 329.389	Positive charged surface: 144.815	Negative charged surface: 184.575	Volume: 144.5
Hydrophobic surface: 301.55	Hydrophilic surface: 27.839

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.