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MMsINC code: MMs02819647

Type: Neutral
Formula: C₂₁H₂₂ClNO₂

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C)c(CC(O)=O)c1CCC

InChI:

InChI=1/C21H22ClNO2/c1-3-4-19-18(12-21(24)25)17-11-14(2)5-10-20(17)23(19)13-15-6-8-16(22)9-7-15/h5-11H,3-4,12-13H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6883 kcal/mol

Physical Properties
Molecular Weight: 355.865 g/mol	logS: -5.60615	SlogP: 5.49736	Reactive groups: 0

Topological Properties
Globularity: 0.150251	Sterimol/B1: 2.24359	Sterimol/B2: 2.94967	Sterimol/B3: 5.1062
Sterimol/B4: 10.1792	Sterimol/L: 14.0168

Surface and Volume Properties
Accessible surface: 603.832	Positive charged surface: 330.439	Negative charged surface: 270.121	Volume: 349.25
Hydrophobic surface: 488.983	Hydrophilic surface: 114.849

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02819648
PUBCHEM-ZINC01736097