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MMsINC code: MMs02841444

Type: Neutral
Formula: C₁₂H₁₆ClNO

SMILES:

Clc1c2c(CCCC2N(C)C)c(O)cc1

InChI:

InChI=1/C12H16ClNO/c1-14(2)10-5-3-4-8-11(15)7-6-9(13)12(8)10/h6-7,10,15H,3-5H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6631 kcal/mol

Physical Properties
Molecular Weight: 225.719 g/mol	logS: -2.21608	SlogP: 3.08007	Reactive groups: 0

Topological Properties
Globularity: 0.156621	Sterimol/B1: 2.73196	Sterimol/B2: 3.82451	Sterimol/B3: 4.44643
Sterimol/B4: 5.3271	Sterimol/L: 11.0795

Surface and Volume Properties
Accessible surface: 402.452	Positive charged surface: 282.278	Negative charged surface: 120.174	Volume: 215.875
Hydrophobic surface: 359.535	Hydrophilic surface: 42.917

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02841445
PUBCHEM-ZINC01998968