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MMsINC code: MMs02346334

Type: Neutral
Formula: C₁₄H₁₈Cl₂N₂O₃

SMILES:

ClCCN(CCCl)c1ccc(cc1)CC(=O)NCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4295 kcal/mol

Physical Properties
Molecular Weight: 333.215 g/mol	logS: -3.04629	SlogP: 1.71387	Reactive groups: 1

Topological Properties
Globularity: 0.0601482	Sterimol/B1: 3.34246	Sterimol/B2: 3.54803	Sterimol/B3: 3.75268
Sterimol/B4: 7.3859	Sterimol/L: 17.4407

Surface and Volume Properties
Accessible surface: 583.993	Positive charged surface: 319.156	Negative charged surface: 264.837	Volume: 296.125
Hydrophobic surface: 276.219	Hydrophilic surface: 307.774

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

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

MMs02346335
NCID-ZINC01721669