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MMsINC code: MMs00267538

Type: Neutral
Formula: C₁₄H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)CC(NC(OC(CC)C)=O)C(O)=O

InChI:

InChI=1/C14H18ClNO4/c1-3-9(2)20-14(19)16-12(13(17)18)8-10-4-6-11(15)7-5-10/h4-7,9,12H,3,8H2,1-2H3,(H,16,19)(H,17,18)/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4671 kcal/mol

Physical Properties
Molecular Weight: 299.754 g/mol	logS: -3.25562	SlogP: 2.86037	Reactive groups: 0

Topological Properties
Globularity: 0.0991371	Sterimol/B1: 3.22784	Sterimol/B2: 3.74545	Sterimol/B3: 4.12412
Sterimol/B4: 8.77444	Sterimol/L: 12.384

Surface and Volume Properties
Accessible surface: 538.949	Positive charged surface: 300.047	Negative charged surface: 238.902	Volume: 277.75
Hydrophobic surface: 374.771	Hydrophilic surface: 164.178

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00267539
ASINEX-ZINC02284467