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MMsINC code: MMs00825322

Type: Neutral
Formula: C₁₅H₁₅Cl₂NO₃

SMILES:

ClC(Cl)=CC1C(C)(C)C1C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H15Cl2NO3/c1-15(2)10(7-11(16)17)12(15)13(19)18-9-5-3-8(4-6-9)14(20)21/h3-7,10,12H,1-2H3,(H,18,19)(H,20,21)/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7264 kcal/mol

Physical Properties
Molecular Weight: 328.195 g/mol	logS: -4.60827	SlogP: 4.0234	Reactive groups: 0

Topological Properties
Globularity: 0.0947965	Sterimol/B1: 2.77539	Sterimol/B2: 3.17631	Sterimol/B3: 4.78892
Sterimol/B4: 7.52281	Sterimol/L: 14.9307

Surface and Volume Properties
Accessible surface: 545.456	Positive charged surface: 257.538	Negative charged surface: 287.919	Volume: 287
Hydrophobic surface: 410.812	Hydrophilic surface: 134.644

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00825323
CHEMBRIDGE-ZINC05008237