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MMsINC code: MMs03843105

Type: Neutral
Formula: C₁₆H₁₈ClNO₂

SMILES:

Clc1cc(CNCC(O)c2ccccc2)c(OC)cc1

InChI:

InChI=1/C16H18ClNO2/c1-20-16-8-7-14(17)9-13(16)10-18-11-15(19)12-5-3-2-4-6-12/h2-9,15,18-19H,10-11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6313 kcal/mol

Physical Properties
Molecular Weight: 291.778 g/mol	logS: -3.47541	SlogP: 3.5337	Reactive groups: 0

Topological Properties
Globularity: 0.0379175	Sterimol/B1: 2.37196	Sterimol/B2: 3.08066	Sterimol/B3: 3.67704
Sterimol/B4: 8.38927	Sterimol/L: 16.2979

Surface and Volume Properties
Accessible surface: 556.074	Positive charged surface: 327.132	Negative charged surface: 228.942	Volume: 281.375
Hydrophobic surface: 498.74	Hydrophilic surface: 57.334

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03843106
PUBCHEM-ZINC06698055