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MMsINC code: MMs02087327

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₃

SMILES:

Clc1cc(NC(=O)CC(NCC)C(O)=O)ccc1C

InChI:

InChI=1/C13H17ClN2O3/c1-3-15-11(13(18)19)7-12(17)16-9-5-4-8(2)10(14)6-9/h4-6,11,15H,3,7H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5182 kcal/mol

Physical Properties
Molecular Weight: 284.743 g/mol	logS: -2.45364	SlogP: 2.03972	Reactive groups: 0

Topological Properties
Globularity: 0.0682519	Sterimol/B1: 2.34373	Sterimol/B2: 3.29974	Sterimol/B3: 4.08487
Sterimol/B4: 7.14277	Sterimol/L: 14.6878

Surface and Volume Properties
Accessible surface: 525.588	Positive charged surface: 315.656	Negative charged surface: 209.932	Volume: 263.75
Hydrophobic surface: 371.155	Hydrophilic surface: 154.433

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.