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MMsINC code: MMs00766329

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1cc(NC(=O)c2ccc(cc2)C(C)(C)C)c(cc1)C(O)=O

InChI:

InChI=1/C18H18ClNO3/c1-18(2,3)12-6-4-11(5-7-12)16(21)20-15-10-13(19)8-9-14(15)17(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4965 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -6.07814	SlogP: 4.588	Reactive groups: 0

Topological Properties
Globularity: 0.0360353	Sterimol/B1: 2.13185	Sterimol/B2: 4.81989	Sterimol/B3: 5.35972
Sterimol/B4: 5.42622	Sterimol/L: 16.4251

Surface and Volume Properties
Accessible surface: 560.793	Positive charged surface: 297.378	Negative charged surface: 263.415	Volume: 307.5
Hydrophobic surface: 397.978	Hydrophilic surface: 162.815

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00766330
CHEMBRIDGE-ZINC04201507