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MMsINC code: MMs02307290

Type: Neutral
Formula: C₁₄H₁₈Cl₂N₂O₃

SMILES:

ClCCN(CCCl)c1cc(ccc1)CC(NC=O)C(O)=O

InChI:

InChI=1/C14H18Cl2N2O3/c15-4-6-18(7-5-16)12-3-1-2-11(8-12)9-13(14(20)21)17-10-19/h1-3,8,10,13H,4-7,9H2,(H,17,19)(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8549 kcal/mol

Physical Properties
Molecular Weight: 333.215 g/mol	logS: -2.94257	SlogP: 1.71227	Reactive groups: 1

Topological Properties
Globularity: 0.104629	Sterimol/B1: 2.42537	Sterimol/B2: 3.36708	Sterimol/B3: 4.11053
Sterimol/B4: 8.94348	Sterimol/L: 15.6891

Surface and Volume Properties
Accessible surface: 546.714	Positive charged surface: 275.298	Negative charged surface: 271.417	Volume: 296.875
Hydrophobic surface: 248.764	Hydrophilic surface: 297.95

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

MMs02307291
NCID-ZINC01671282