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MMsINC code: MMs02341902

Type: Neutral
Formula: C₁₂H₁₅ClN₂O₃

SMILES:

ClCCNC(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C12H15ClN2O3/c13-6-7-14-12(18)15-10(11(16)17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)(H2,14,15,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9389 kcal/mol

Physical Properties
Molecular Weight: 270.716 g/mol	logS: -2.19482	SlogP: 1.22027	Reactive groups: 1

Topological Properties
Globularity: 0.118309	Sterimol/B1: 2.51148	Sterimol/B2: 3.14348	Sterimol/B3: 3.71497
Sterimol/B4: 9.06051	Sterimol/L: 13.7687

Surface and Volume Properties
Accessible surface: 506.418	Positive charged surface: 277.438	Negative charged surface: 228.98	Volume: 245.5
Hydrophobic surface: 297.113	Hydrophilic surface: 209.305

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02341903
NCID-ZINC01716232