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MMsINC code: MMs02368287

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO₄

SMILES:

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

InChI:

InChI=1/C14H17Cl2NO4/c15-5-7-17(8-6-16)11-3-1-10(2-4-11)9-12(13(18)19)14(20)21/h1-4,12H,5-9H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2034 kcal/mol

Physical Properties
Molecular Weight: 334.199 g/mol	logS: -2.62604	SlogP: 2.29847	Reactive groups: 1

Topological Properties
Globularity: 0.103867	Sterimol/B1: 3.0537	Sterimol/B2: 4.31461	Sterimol/B3: 4.66784
Sterimol/B4: 6.84253	Sterimol/L: 15.0105

Surface and Volume Properties
Accessible surface: 551.332	Positive charged surface: 286.393	Negative charged surface: 264.939	Volume: 291
Hydrophobic surface: 235.867	Hydrophilic surface: 315.465

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02368288
NCID-ZINC01762990