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MMsINC code: MMs00467689

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₃

SMILES:

ClCC(=O)N1CCc2c([nH]c3c2cccc3)C1(C(O)=O)C

InChI:

InChI=1/C15H15ClN2O3/c1-15(14(20)21)13-10(6-7-18(15)12(19)8-16)9-4-2-3-5-11(9)17-13/h2-5,17H,6-8H2,1H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4473 kcal/mol

Physical Properties
Molecular Weight: 306.749 g/mol	logS: -3.14004	SlogP: 2.40267	Reactive groups: 1

Topological Properties
Globularity: 0.113507	Sterimol/B1: 2.24306	Sterimol/B2: 3.17629	Sterimol/B3: 5.47396
Sterimol/B4: 5.6471	Sterimol/L: 14.6763

Surface and Volume Properties
Accessible surface: 497.079	Positive charged surface: 270.641	Negative charged surface: 220.374	Volume: 269.25
Hydrophobic surface: 307.859	Hydrophilic surface: 189.22

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00467690
AURORAFEINCHEMIE-ZINC04084137