MMsINC Database Search


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MMsINC code: MMs02903144

Type: Neutral
Formula: C₈H₁₀ClNO

SMILES:

Clc1cc(ccc1)C(O)CN

InChI:

InChI=1/C8H10ClNO/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8,11H,5,10H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4378 kcal/mol

Physical Properties
Molecular Weight: 171.627 g/mol	logS: -1.58155	SlogP: 1.4276	Reactive groups: 0

Topological Properties
Globularity: 0.0950336	Sterimol/B1: 2.49885	Sterimol/B2: 2.7056	Sterimol/B3: 3.19589
Sterimol/B4: 5.95682	Sterimol/L: 10.9613

Surface and Volume Properties
Accessible surface: 358.77	Positive charged surface: 192.709	Negative charged surface: 166.061	Volume: 159.625
Hydrophobic surface: 256.816	Hydrophilic surface: 101.954

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.