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MMsINC code: MMs02221173

Type: Neutral
Formula: C₁₄H₁₈Cl₂N₂O₃

SMILES:

ClCCN(CCCl)c1ccccc1CC(NC=O)C(O)=O

InChI:

InChI=1/C14H18Cl2N2O3/c15-5-7-18(8-6-16)13-4-2-1-3-11(13)9-12(14(20)21)17-10-19/h1-4,10,12H,5-9H2,(H,17,19)(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.406 kcal/mol

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

Topological Properties
Globularity: 0.394242	Sterimol/B1: 2.49693	Sterimol/B2: 4.72946	Sterimol/B3: 5.27302
Sterimol/B4: 8.59096	Sterimol/L: 12.0959

Surface and Volume Properties
Accessible surface: 530.542	Positive charged surface: 267.554	Negative charged surface: 262.988	Volume: 295.125
Hydrophobic surface: 241.127	Hydrophilic surface: 289.415

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

MMs02221174
NCID-ZINC01558095