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MMsINC code: MMs00916675

Type: Neutral
Formula: C₂₁H₂₀ClNO₃

SMILES:

Clc1cc(C)c(-n2c(ccc2CCC(O)=O)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H20ClNO3/c1-14-13-16(22)5-10-19(14)23-17(7-12-21(24)25)6-11-20(23)15-3-8-18(26-2)9-4-15/h3-6,8-11,13H,7,12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.128 kcal/mol

Physical Properties
Molecular Weight: 369.848 g/mol	logS: -4.952	SlogP: 5.13189	Reactive groups: 0

Topological Properties
Globularity: 0.133861	Sterimol/B1: 2.27358	Sterimol/B2: 5.98904	Sterimol/B3: 6.26114
Sterimol/B4: 6.51728	Sterimol/L: 16.9233

Surface and Volume Properties
Accessible surface: 609.233	Positive charged surface: 346.848	Negative charged surface: 262.385	Volume: 351.25
Hydrophobic surface: 497.642	Hydrophilic surface: 111.591

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

MMs00916676
CHEMDIV-ZINC03672678