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MMsINC code: MMs03325156

Type: Neutral
Formula: C₂₁H₂₀ClNO₂

SMILES:

Clc1c2nc(cc(c2ccc1)C(O)=O)-c1ccc(cc1)CCCCC

InChI:

InChI=1/C21H20ClNO2/c1-2-3-4-6-14-9-11-15(12-10-14)19-13-17(21(24)25)16-7-5-8-18(22)20(16)23-19/h5,7-13H,2-4,6H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9894 kcal/mol

Physical Properties
Molecular Weight: 353.849 g/mol	logS: -7.60709	SlogP: 5.98607	Reactive groups: 0

Topological Properties
Globularity: 0.0272943	Sterimol/B1: 2.43445	Sterimol/B2: 4.22003	Sterimol/B3: 5.83163
Sterimol/B4: 5.96343	Sterimol/L: 19.4396

Surface and Volume Properties
Accessible surface: 627.852	Positive charged surface: 347.442	Negative charged surface: 270.053	Volume: 340.375
Hydrophobic surface: 498.456	Hydrophilic surface: 129.396

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

MMs03325157
PUBCHEM-ZINC05614870