MMsINC Database Search


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MMsINC code: MMs00335381

Type: Neutral
Formula: C₈H₁₀ClNO

SMILES:

Clc1c(C)c(N)c(O)cc1C

InChI:

InChI=1/C8H10ClNO/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0598 kcal/mol

Physical Properties
Molecular Weight: 171.627 g/mol	logS: -1.79904	SlogP: 2.24464	Reactive groups: 0

Topological Properties
Globularity: 0.0394929	Sterimol/B1: 2.50467	Sterimol/B2: 2.56806	Sterimol/B3: 4.42622
Sterimol/B4: 4.94883	Sterimol/L: 9.52688

Surface and Volume Properties
Accessible surface: 343.444	Positive charged surface: 199.079	Negative charged surface: 144.365	Volume: 159
Hydrophobic surface: 249.309	Hydrophilic surface: 94.135

Pharmacophoric Properties
Hydrogen bond donors: 2	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.