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MMsINC code: MMs02842609

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC(C(CC)C)C(O)=O

InChI:

InChI=1/C14H17Cl2NO4/c1-3-8(2)13(14(19)20)17-12(18)7-21-11-5-4-9(15)6-10(11)16/h4-6,8,13H,3,7H2,1-2H3,(H,17,18)(H,19,20)/t8-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7528 kcal/mol

Physical Properties
Molecular Weight: 334.199 g/mol	logS: -4.31822	SlogP: 2.9877	Reactive groups: 0

Topological Properties
Globularity: 0.0461065	Sterimol/B1: 2.42184	Sterimol/B2: 3.19819	Sterimol/B3: 4.80902
Sterimol/B4: 5.6035	Sterimol/L: 18.28

Surface and Volume Properties
Accessible surface: 564.288	Positive charged surface: 282.94	Negative charged surface: 281.348	Volume: 287.625
Hydrophobic surface: 413.673	Hydrophilic surface: 150.615

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02842610
PUBCHEM-ZINC02000278